N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide

C48H57F9N12O8S3 — CID 163547360

IUPACN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/2C16H19F3N4O3S.C16H19F3N4O2S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15;1-27(25,26)20-8-10-3-2-6-23(9-10)14-12-7-11(16(17,18)19)4-5-13(12)21-15(24)22-14;1-26(24,25)22-8-11-3-2-6-23(9-11)15-13-7-12(16(17,18)19)4-5-14(13)20-10-21-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3;4-5,7,10,20H,2-3,6,8-9H2,1H3,(H,21,22,24);4-5,7,10-11,22H,2-3,6,8-9H2,1H3
InChIKeyFGEVPDWVGOYGSS-UHFFFAOYSA-N
MW1197.24 g/mol
LogP5.77
Rot. Bonds12

About N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide

N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide (PubChem CID 163547360) has the molecular formula C48H57F9N12O8S3 and a molecular weight of 1197.24 g/mol. Its IUPAC name is N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
PubChem CID163547360
Molecular FormulaC48H57F9N12O8S3
Molecular Weight1197.24 g/mol
Exact Mass1196.34
IUPAC NameN-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1
InChIInChI=1S/2C16H19F3N4O3S.C16H19F3N4O2S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15;1-27(25,26)20-8-10-3-2-6-23(9-10)14-12-7-11(16(17,18)19)4-5-13(12)21-15(24)22-14;1-26(24,25)22-8-11-3-2-6-23(9-11)15-13-7-12(16(17,18)19)4-5-14(13)20-10-21-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3;4-5,7,10,20H,2-3,6,8-9H2,1H3,(H,21,22,24);4-5,7,10-11,22H,2-3,6,8-9H2,1H3
InChIKeyFGEVPDWVGOYGSS-UHFFFAOYSA-N
XLogP5.77
TPSA259.59 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.24
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide with MolForge

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Related Compounds

N-((1-(6-(Trifluoromethyl)quinazolin-4-yl)piperidin-3-yl)methyl)methanesulfonamide
CID 142582737
ethane;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 142582768
N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide
CID 151231360
1-[6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)quinolin-4-yl]-3-[6-(trifluoromethyl)pyridin-2-yl]urea;1-(6-piperidin-4-ylquinolin-4-yl)-3-[6-(trifluoromethyl)pyridin-2-yl]urea
CID 161276273
N-[1-[4-(1-acetamidopropyl)cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(carbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methanesulfonamido)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;N-[1-[4-[1-(methylcarbamoylamino)propyl]cyclohexyl]azetidin-3-yl]-3-[6-(trifluoromethyl)quinazolin-4-yl]propanamide;3-[6-(trifluoromethyl)quinazolin-4-yl]-N-[1-[4-[1-(trifluoromethylsulfonylamino)propyl]cyclohexyl]azetidin-3-yl]propanamide
CID 162002314
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
N-[[1-[2-[2-[1-(6,7-difluoroquinazolin-4-yl)piperidin-3-yl]-2-(methanesulfonamido)ethyl]-6-fluoroquinazolin-4-yl]piperidin-4-yl]methyl]methanesulfonamide
CID 166866770
N-[4-[[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]anilino]methyl]cyclohexyl]ethanesulfonamide
CID 168924984
N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]phenyl]ethanesulfonamide
CID 168924989
N-[4-[[3-[6-(2,2,2-trifluoroethyl)quinazolin-4-yl]-3,9-diazaspiro[5.5]undecan-9-yl]methyl]cyclohexyl]ethanesulfonamide
CID 168925043

Frequently Asked Questions

What is the IUPAC name of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide (CID 163547360) is N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NCC1CCCN(c2nc(=O)[nH]c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2nc[n+]([O-])c3ccc(C(F)(F)F)cc23)C1.CS(=O)(=O)NCC1CCCN(c2ncnc3ccc(C(F)(F)F)cc23)C1.
What is the InChIKey of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
The InChIKey is FGEVPDWVGOYGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H19F3N4O3S.C16H19F3N4O2S/c1-27(25,26)21-8-11-3-2-6-22(9-11)15-13-7-12(16(17,18)19)4-5-14(13)23(24)10-20-15;1-27(25,26)20-8-10-3-2-6-23(9-10)14-12-7-11(16(17,18)19)4-5-13(12)21-15(24)22-14;1-26(24,25)22-8-11-3-2-6-23(9-11)15-13-7-12(16(17,18)19)4-5-14(13)20-10-21-15/h4-5,7,10-11,21H,2-3,6,8-9H2,1H3;4-5,7,10,20H,2-3,6,8-9H2,1H3,(H,21,22,24);4-5,7,10-11,22H,2-3,6,8-9H2,1H3.
What are the key properties of N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide?
N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide has a molecular weight of 1197.24 g/mol, XLogP of 5.77, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-oxido-6-(trifluoromethyl)quinazolin-1-ium-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[2-oxo-6-(trifluoromethyl)-1H-quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide;N-[[1-[6-(trifluoromethyl)quinazolin-4-yl]piperidin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 163547360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).