tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride

C62H67Cl4F9N12O6S2 — CID 163919675

IUPACtert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.O=S(=O)(Cl)c1ccc(Cl)cc1.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O2S.C20H25F3N4O2.C15H17F3N4.C6H4Cl2O2S.ClH/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20;1-19(2,3)29-18(28)24-10-13-5-4-8-27(11-13)17-15-9-14(20(21,22)23)6-7-16(15)25-12-26-17;16-15(17,18)11-3-4-13-12(6-11)14(21-9-20-13)22-5-1-2-10(7-19)8-22;7-5-1-3-6(4-2-5)11(8,9)10;/h3-8,10,13-14,28H,1-2,9,11-12H2;6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,24,28);3-4,6,9-10H,1-2,5,7-8,19H2;1-4H;1H
InChIKeySRGJMWHWQVVJCH-UHFFFAOYSA-N
MW1453.22 g/mol
LogP14.40
Rot. Bonds11

About tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride

tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride (PubChem CID 163919675) has the molecular formula C62H67Cl4F9N12O6S2 and a molecular weight of 1453.22 g/mol. Its IUPAC name is tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride
PubChem CID163919675
Molecular FormulaC62H67Cl4F9N12O6S2
Molecular Weight1453.22 g/mol
Exact Mass1450.34
IUPAC Nametert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.O=S(=O)(Cl)c1ccc(Cl)cc1.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1
InChIInChI=1S/C21H20ClF3N4O2S.C20H25F3N4O2.C15H17F3N4.C6H4Cl2O2S.ClH/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20;1-19(2,3)29-18(28)24-10-13-5-4-8-27(11-13)17-15-9-14(20(21,22)23)6-7-16(15)25-12-26-17;16-15(17,18)11-3-4-13-12(6-11)14(21-9-20-13)22-5-1-2-10(7-19)8-22;7-5-1-3-6(4-2-5)11(8,9)10;/h3-8,10,13-14,28H,1-2,9,11-12H2;6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,24,28);3-4,6,9-10H,1-2,5,7-8,19H2;1-4H;1H
InChIKeySRGJMWHWQVVJCH-UHFFFAOYSA-N
XLogP14.40
TPSA231.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.22
LogP ≤ 514.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride with MolForge

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Related Compounds

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;methane;N-[[1-(6-methylquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 158696399
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-methylquinazoline;cyclopropanesulfonyl chloride;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]cyclopropanesulfonamide;methane;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;2,2,2-trifluoroacetaldehyde
CID 159982159
tert-butyl N-[4-[[2-[[4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexyl]methylamino]quinazolin-4-yl]amino]butyl]carbamate;2,2,2-trifluoroacetic acid
CID 161212467
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclohexylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclohexyl thiohypochlorite;N-(piperidin-3-ylmethyl)cyclohexanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclohexanesulfonamide;dihydrate;hydrochloride
CID 163414173
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-[(cyclopropylsulfonylamino)methyl]piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;cyclopropanesulfonyl chloride;N-(piperidin-3-ylmethyl)cyclopropanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]cyclopropanesulfonamide
CID 163508795
benzenesulfonyl chloride;tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(benzenesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-(trifluoromethyl)quinazoline;dichloromethane;N,N-diethylethanamine;N-(piperidin-3-ylmethyl)benzenesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide
CID 163719769
Tert-butyl 4-[6-[6-chloro-5-[(2,4-difluorophenyl)sulfonylamino]-3-pyridinyl]quinazolin-4-yl]piperazine-1-carboxylate
CID 168162347
tert-butyl N-[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methyl-3-pyridinyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 138707065
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate;tert-butyl 2-(methanesulfonamidomethyl)morpholine-4-carboxylate;4-chloro-6-fluoroquinazoline;N-[[4-(6-fluoroquinazolin-4-yl)morpholin-2-yl]methyl]methanesulfonamide;methane;N-(morpholin-2-ylmethyl)methanesulfonamide;hydrochloride
CID 157111997
tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;4-chloro-6,7-dimethylquinazoline;N-[[(6,7-dimethylquinazolin-4-yl)amino]methyl]methanesulfonamide;N'-(6,7-dimethylquinazolin-4-yl)methanediamine;6,7-dimethyl-4-[(sulfamoylamino)methylamino]quinazoline;methanediamine;chloride
CID 157117247
tert-butyl 3-(1-aminoethyl)piperidine-1-carboxylate;tert-butyl 3-[1-(methanesulfonamido)ethyl]piperidine-1-carboxylate;4-chloro-6,7-difluoroquinazoline;N,N-diethylethanamine;N-[1-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]ethyl]methanesulfonamide;methylsulfonylmethane;N-(1-piperidin-3-ylethyl)methanesulfonamide;hydrochloride
CID 157327349
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 3-(methanesulfonamidomethyl)piperidine-1-carboxylate;4-chloro-6-fluoroquinazoline;N-[[1-(6-fluoroquinazolin-4-yl)piperidin-3-yl]methyl]methanesulfonamide;methanesulfonyl chloride;N-(piperidin-3-ylmethyl)methanesulfonamide;hydrochloride
CID 157478772

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride (CID 163919675) is tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride is CC(C)(C)OC(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.Cl.NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.O=S(=O)(Cl)c1ccc(Cl)cc1.O=S(=O)(NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride?
The InChIKey is SRGJMWHWQVVJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2S.C20H25F3N4O2.C15H17F3N4.C6H4Cl2O2S.ClH/c22-16-4-6-17(7-5-16)32(30,31)28-11-14-2-1-9-29(12-14)20-18-10-15(21(23,24)25)3-8-19(18)26-13-27-20;1-19(2,3)29-18(28)24-10-13-5-4-8-27(11-13)17-15-9-14(20(21,22)23)6-7-16(15)25-12-26-17;16-15(17,18)11-3-4-13-12(6-11)14(21-9-20-13)22-5-1-2-10(7-19)8-22;7-5-1-3-6(4-2-5)11(8,9)10;/h3-8,10,13-14,28H,1-2,9,11-12H2;6-7,9,12-13H,4-5,8,10-11H2,1-3H3,(H,24,28);3-4,6,9-10H,1-2,5,7-8,19H2;1-4H;1H.
What are the key properties of tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride?
tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride has a molecular weight of 1453.22 g/mol, XLogP of 14.40, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]carbamate;4-chlorobenzenesulfonyl chloride;4-chloro-N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]benzenesulfonamide;[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 163919675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).