3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine

C29H30BrF6N7 — CID 24831211

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H30BrF6N7/c1-3-42(15-18-6-4-5-7-18)26-21(12-20-8-9-24(30)14-25(20)37-26)17-43(27-38-40-41(2)39-27)16-19-10-22(28(31,32)33)13-23(11-19)29(34,35)36/h8-14,18H,3-7,15-17H2,1-2H3
InChIKeyWHZJDJUBYWBFGG-UHFFFAOYSA-N
MW670.50 g/mol
LogP7.78
Rot. Bonds9

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (PubChem CID 24831211) has the molecular formula C29H30BrF6N7 and a molecular weight of 670.50 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
PubChem CID24831211
Molecular FormulaC29H30BrF6N7
Molecular Weight670.50 g/mol
Exact Mass669.17
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
SMILESCCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H30BrF6N7/c1-3-42(15-18-6-4-5-7-18)26-21(12-20-8-9-24(30)14-25(20)37-26)17-43(27-38-40-41(2)39-27)16-19-10-22(28(31,32)33)13-23(11-19)29(34,35)36/h8-14,18H,3-7,15-17H2,1-2H3
InChIKeyWHZJDJUBYWBFGG-UHFFFAOYSA-N
XLogP7.78
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.50
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Drl-17822
CID 58689743
Diethyl-[4-phenyl-3-(2H-tetrazol-5-yl)-6-trifluoromethyl-quinolin-2-yl]-amine
CID 86683057
US11845723, Example 430
CID 156536878
US11845723, Example 459
CID 156537096
US11845723, Example 215
CID 156557124
US11845723, Example 499
CID 156557255
US11845723, Example 501
CID 156537522
US11845723, Example 177
CID 156537203
1-Benzyl-7-bromo-2,3-dihydropyrrolo[2,3-b]quinolin-4-amine
CID 44280706
2-[4-bromo-5-(4-fluorophenyl)-3-(1-methylethyl)-1H-pyrazol-1-yl]quinoline
CID 15748263
US11845723, Example 555
CID 156557201
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N,N-bis(cyclopropylmethyl)quinolin-2-amine
CID 11498002

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine (CID 24831211) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is CCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
The InChIKey is WHZJDJUBYWBFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30BrF6N7/c1-3-42(15-18-6-4-5-7-18)26-21(12-20-8-9-24(30)14-25(20)37-26)17-43(27-38-40-41(2)39-27)16-19-10-22(28(31,32)33)13-23(11-19)29(34,35)36/h8-14,18H,3-7,15-17H2,1-2H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine has a molecular weight of 670.50 g/mol, XLogP of 7.78, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine is sourced from PubChem (CID 24831211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).