(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine

C27H28ClF3N6 — CID 98113356

IUPAC(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C27H28ClF3N6/c1-4-26(2,3)37-25(33-34-35-37)24(20-11-7-12-22(15-20)27(29,30)31)36(17-19-9-8-14-32-16-19)18-21-10-5-6-13-23(21)28/h5-16,24H,4,17-18H2,1-3H3/t24-/m1/s1
InChIKeyYMVSTYRGCHERBF-XMMPIXPASA-N
MW529.01 g/mol
LogP6.68
Rot. Bonds9

About (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine

(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 98113356) has the molecular formula C27H28ClF3N6 and a molecular weight of 529.01 g/mol. Its IUPAC name is (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID98113356
Molecular FormulaC27H28ClF3N6
Molecular Weight529.01 g/mol
Exact Mass528.20
IUPAC Name(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccccc1Cl
InChIInChI=1S/C27H28ClF3N6/c1-4-26(2,3)37-25(33-34-35-37)24(20-11-7-12-22(15-20)27(29,30)31)36(17-19-9-8-14-32-16-19)18-21-10-5-6-13-23(21)28/h5-16,24H,4,17-18H2,1-3H3/t24-/m1/s1
InChIKeyYMVSTYRGCHERBF-XMMPIXPASA-N
XLogP6.68
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.01
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229311
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-pyridin-3-ylmethyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 3229211
1-(1-tert-butyltetrazol-5-yl)-N-[(4-ethoxyphenyl)methyl]-N-(furan-2-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine
CID 3229356
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholin-4-ium
CID 7436580
4-[(R)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437297
4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]thiomorpholine
CID 1437299
(1R)-N-benzyl-1-(1-tert-butyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 1438756
5,7-dimethyl-3-[[[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465085
6-ethyl-3-[(S)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-1H-quinolin-2-one
CID 40586928
3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149965
1-(1-tert-butyltetrazol-5-yl)-1-(4-fluorophenyl)-N-(oxolan-2-ylmethyl)-N-(pyridin-3-ylmethyl)methanamine;hydrochloride
CID 171700106

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine (CID 98113356) is (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine is CCC(C)(C)n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N(Cc1cccnc1)Cc1ccccc1Cl.
What is the InChIKey of (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is YMVSTYRGCHERBF-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28ClF3N6/c1-4-26(2,3)37-25(33-34-35-37)24(20-11-7-12-22(15-20)27(29,30)31)36(17-19-9-8-14-32-16-19)18-21-10-5-6-13-23(21)28/h5-16,24H,4,17-18H2,1-3H3/t24-/m1/s1.
What are the key properties of (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine?
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 529.01 g/mol, XLogP of 6.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-N-(pyridin-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 98113356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).