N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine

C26H25ClF3N5O — CID 3229311

IUPACN-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOCCn1nnnc1C(c1cccc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C26H25ClF3N5O/c1-36-15-14-35-25(31-32-33-35)24(20-11-7-12-22(16-20)26(28,29)30)34(17-19-8-3-2-4-9-19)18-21-10-5-6-13-23(21)27/h2-13,16,24H,14-15,17-18H2,1H3
InChIKeyRANHSBPMCYUPNV-UHFFFAOYSA-N
MW515.97 g/mol
LogP5.78
Rot. Bonds10

About N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine

N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine (PubChem CID 3229311) has the molecular formula C26H25ClF3N5O and a molecular weight of 515.97 g/mol. Its IUPAC name is N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound NameN-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
PubChem CID3229311
Molecular FormulaC26H25ClF3N5O
Molecular Weight515.97 g/mol
Exact Mass515.17
IUPAC NameN-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine
SMILESCOCCn1nnnc1C(c1cccc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1ccccc1Cl
InChIInChI=1S/C26H25ClF3N5O/c1-36-15-14-35-25(31-32-33-35)24(20-11-7-12-22(16-20)26(28,29)30)34(17-19-8-3-2-4-9-19)18-21-10-5-6-13-23(21)27/h2-13,16,24H,14-15,17-18H2,1H3
InChIKeyRANHSBPMCYUPNV-UHFFFAOYSA-N
XLogP5.78
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.97
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28607072
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150089
N-benzyl-N-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]ethanamine;hydrochloride
CID 171668772
3-[[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3150373
(1R)-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-N-[(4-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 25413865
benzyl-[(2-chlorophenyl)methyl]-[(1R)-1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]azanium
CID 7140928
3-[[(2-chlorophenyl)methyl-[(4-methoxyphenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3195800
3-[[benzyl-[(4-chlorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150312
3-[(R)-[benzyl-[(2-chlorophenyl)methyl]amino]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100838
7-[[(2-chlorophenyl)methyl-(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3150506
3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 28503326

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine (CID 3229311) is N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine is COCCn1nnnc1C(c1cccc(C(F)(F)F)c1)N(Cc1ccccc1)Cc1ccccc1Cl.
What is the InChIKey of N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is RANHSBPMCYUPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O/c1-36-15-14-35-25(31-32-33-35)24(20-11-7-12-22(16-20)26(28,29)30)34(17-19-8-3-2-4-9-19)18-21-10-5-6-13-23(21)27/h2-13,16,24H,14-15,17-18H2,1H3.
What are the key properties of N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine?
N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 515.97 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2-chlorophenyl)methyl]-1-[1-(2-methoxyethyl)tetrazol-5-yl]-1-[3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 3229311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).