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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile

C59H60BrF12N15 — CID 161094494

IUPAC3-[[[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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile
SMILESCCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.CCN(CC1CCCC1)c1nc2cc(C#N)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H30F6N8.C29H30BrF6N7/c1-3-43(16-19-6-4-5-7-19)27-23(13-22-9-8-20(15-37)12-26(22)38-27)18-44(28-39-41-42(2)40-28)17-21-10-24(29(31,32)33)14-25(11-21)30(34,35)36;1-3-42(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/h8-14,19H,3-7,16-18H2,1-2H3;8-14,18H,3-7,15-17H2,1-2H3
InChIKeyUHPOUFNBIPZVRJ-UHFFFAOYSA-N
MW1287.11 g/mol
LogP14.67
Rot. Bonds18

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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile

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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile (PubChem CID 161094494) has the molecular formula C59H60BrF12N15 and a molecular weight of 1287.11 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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile.

Molecular Properties

Compound Name3-[[[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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile
PubChem CID161094494
Molecular FormulaC59H60BrF12N15
Molecular Weight1287.11 g/mol
Exact Mass1285.41
IUPAC Name3-[[[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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile
SMILESCCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.CCN(CC1CCCC1)c1nc2cc(C#N)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H30F6N8.C29H30BrF6N7/c1-3-43(16-19-6-4-5-7-19)27-23(13-22-9-8-20(15-37)12-26(22)38-27)18-44(28-39-41-42(2)40-28)17-21-10-24(29(31,32)33)14-25(11-21)30(34,35)36;1-3-42(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/h8-14,19H,3-7,16-18H2,1-2H3;8-14,18H,3-7,15-17H2,1-2H3
InChIKeyUHPOUFNBIPZVRJ-UHFFFAOYSA-N
XLogP14.67
TPSA149.73 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.11
LogP ≤ 514.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile with MolForge

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Related Compounds

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
CID 24831211
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethylpyridin-2-amine
CID 157114043
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
CID 46851610
2-[4-[[[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-bromo-2-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 87141487
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87792426
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 91369272
N-[[2-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]amino]pyrimidin-5-yl]cyclopropyl]methyl]-3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopropylmethyl)-8-methylquinolin-2-amine
CID 123476101
N,N-bis(cyclopropylmethyl)-8-ethyl-3-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine;2-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]acetonitrile;N-(cyclopentylmethyl)-N-ethyl-3-[[(1-methyltetrazol-5-yl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]quinolin-2-amine;methane
CID 159575165
N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 59658072
N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 87792604
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]quinolin-3-yl]methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 11699832
2-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-[cyclopentylmethyl(ethyl)amino]-5,7-difluoroquinolin-3-yl]methyl]amino]tetrazol-2-yl]ethanol;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-(2-methoxyethyl)tetrazol-5-yl]amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5,7-difluoroquinolin-2-amine
CID 162263536

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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile?
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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile (CID 161094494) is 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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile.
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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile?
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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile is CCN(CC1CCCC1)c1nc2cc(Br)ccc2cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.CCN(CC1CCCC1)c1nc2cc(C#N)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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile?
The InChIKey is UHPOUFNBIPZVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N8.C29H30BrF6N7/c1-3-43(16-19-6-4-5-7-19)27-23(13-22-9-8-20(15-37)12-26(22)38-27)18-44(28-39-41-42(2)40-28)17-21-10-24(29(31,32)33)14-25(11-21)30(34,35)36;1-3-42(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/h8-14,19H,3-7,16-18H2,1-2H3;8-14,18H,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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile?
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]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile has a molecular weight of 1287.11 g/mol, XLogP of 14.67, 18 rotatable bonds, 0 hydrogen bond donors, and 15 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;3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-2-[cyclopentylmethyl(ethyl)amino]quinoline-7-carbonitrile is sourced from PubChem (CID 161094494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).