3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine

C30H35F6N7S — CID 162583860

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine
SMILESCCN(CC1CCCC1)C1NC=C(c2cscc2C)C=C1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H35F6N7S/c1-4-42(14-20-7-5-6-8-20)27-23(11-22(13-37-27)26-18-44-17-19(26)2)16-43(28-38-40-41(3)39-28)15-21-9-24(29(31,32)33)12-25(10-21)30(34,35)36/h9-13,17-18,20,27,37H,4-8,14-16H2,1-3H3
InChIKeyYUQJHQNLYFLZPK-UHFFFAOYSA-N
MW639.71 g/mol
LogP7.03
Rot. Bonds10

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine (PubChem CID 162583860) has the molecular formula C30H35F6N7S and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine
PubChem CID162583860
Molecular FormulaC30H35F6N7S
Molecular Weight639.71 g/mol
Exact Mass639.26
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine
SMILESCCN(CC1CCCC1)C1NC=C(c2cscc2C)C=C1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C30H35F6N7S/c1-4-42(14-20-7-5-6-8-20)27-23(11-22(13-37-27)26-18-44-17-19(26)2)16-43(28-38-40-41(3)39-28)15-21-9-24(29(31,32)33)12-25(10-21)30(34,35)36/h9-13,17-18,20,27,37H,4-8,14-16H2,1-3H3
InChIKeyYUQJHQNLYFLZPK-UHFFFAOYSA-N
XLogP7.03
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine with MolForge

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Related Compounds

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-(3-amino-1-cyclopentylpropyl)-5-(4-methylthiophen-3-yl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87594355
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-bromo-4-methyl-3-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-2-methyltetrazol-5-amine
CID 162583578
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-7-bromo-N-(cyclopentylmethyl)-N-ethylquinolin-2-amine
CID 24831211
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87792426
N-[[2-(2-amino-1-cyclopentylpropan-2-yl)-5-(trifluoromethyl)-3-pyridinyl]methyl]-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87636189
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
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-[1-[cyclopropylmethyl(methyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966394
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-4-methyl-5-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid
CID 59658026
1-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]propan-2-one
CID 90148559
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine (CID 162583860) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine is CCN(CC1CCCC1)C1NC=C(c2cscc2C)C=C1CN(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]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine?
The InChIKey is YUQJHQNLYFLZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F6N7S/c1-4-42(14-20-7-5-6-8-20)27-23(11-22(13-37-27)26-18-44-17-19(26)2)16-43(28-38-40-41(3)39-28)15-21-9-24(29(31,32)33)12-25(10-21)30(34,35)36/h9-13,17-18,20,27,37H,4-8,14-16H2,1-3H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine has a molecular weight of 639.71 g/mol, XLogP of 7.03, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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]-N-(cyclopentylmethyl)-N-ethyl-5-(4-methylthiophen-3-yl)-1,2-dihydropyridin-2-amine is sourced from PubChem (CID 162583860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).