tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride

C33H35ClF6N4O2 — CID 158106435

IUPACtert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C19H21F3N2O2.C14H13F3N2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;/h5-10H,11H2,1-4H3,(H,24,25);2-6,8H,7,18H2,1H3;1H
InChIKeyNXFMGONWIGMIAJ-UHFFFAOYSA-N
MW669.11 g/mol
LogP9.06
Rot. Bonds5

About tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride

tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride (PubChem CID 158106435) has the molecular formula C33H35ClF6N4O2 and a molecular weight of 669.11 g/mol. Its IUPAC name is tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride
PubChem CID158106435
Molecular FormulaC33H35ClF6N4O2
Molecular Weight669.11 g/mol
Exact Mass668.24
IUPAC Nametert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride
SMILESCc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cl
InChIInChI=1S/C19H21F3N2O2.C14H13F3N2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;/h5-10H,11H2,1-4H3,(H,24,25);2-6,8H,7,18H2,1H3;1H
InChIKeyNXFMGONWIGMIAJ-UHFFFAOYSA-N
XLogP9.06
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.11
LogP ≤ 59.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(2-methylphenyl)-N-[(5-methylpyrazin-2-yl)methyl]-N-[[4-[5-(propylaminomethyl)-2-pyridinyl]phenyl]methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 44536305
N-[(3-fluorophenyl)methyl]-1-methyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44536321
1-benzyl-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536403
1-benzyl-N-[[4-[5-[(2-phenylethylamino)methyl]-2-pyridinyl]phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536465
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[2-fluoro-4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854611
Tert-butyl 4-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 56682377
tert-Butyl 4''-(pyridin-4-ylmethyl)biphenyl-4-yl carbamate
CID 46901778
Quinoline 2
CID 91801114
tert-butyl N-[3-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854609
tert-butyl N-[1-[pyridin-3-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56658782
tert-butyl N-[1-[pyrazin-2-yl-[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]carbamate
CID 56662300

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride (CID 158106435) is tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride is Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN.Cc1cnc(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)OC(C)(C)C.Cl.
What is the InChIKey of tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride?
The InChIKey is NXFMGONWIGMIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O2.C14H13F3N2.ClH/c1-12-10-23-16(13-5-7-15(8-6-13)19(20,21)22)9-14(12)11-24-17(25)26-18(2,3)4;1-9-8-19-13(6-11(9)7-18)10-2-4-12(5-3-10)14(15,16)17;/h5-10H,11H2,1-4H3,(H,24,25);2-6,8H,7,18H2,1H3;1H.
What are the key properties of tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride?
tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride has a molecular weight of 669.11 g/mol, XLogP of 9.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]carbamate;[5-methyl-2-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methanamine;hydrochloride is sourced from PubChem (CID 158106435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).