N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine

C32H39F6N5 — CID 87797196

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCCN(CC1CCCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C32H39F6N5/c1-3-42(18-22-9-5-4-6-10-22)29-16-25-12-8-7-11-24(25)15-26(29)20-43(30-39-21-41(2)40-30)19-23-13-27(31(33,34)35)17-28(14-23)32(36,37)38/h13-17,21-22H,3-12,18-20H2,1-2H3
InChIKeyYRQMPALWFFVQSD-UHFFFAOYSA-N
MW607.69 g/mol
LogP8.34
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine (PubChem CID 87797196) has the molecular formula C32H39F6N5 and a molecular weight of 607.69 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine
PubChem CID87797196
Molecular FormulaC32H39F6N5
Molecular Weight607.69 g/mol
Exact Mass607.31
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine
SMILESCCN(CC1CCCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2
InChIInChI=1S/C32H39F6N5/c1-3-42(18-22-9-5-4-6-10-22)29-16-25-12-8-7-11-24(25)15-26(29)20-43(30-39-21-41(2)40-30)19-23-13-27(31(33,34)35)17-28(14-23)32(36,37)38/h13-17,21-22H,3-12,18-20H2,1-2H3
InChIKeyYRQMPALWFFVQSD-UHFFFAOYSA-N
XLogP8.34
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine with MolForge

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Related Compounds

4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methyl-1,2,4-triazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10439489
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,2,4-oxadiazol-3-amine;hydrochloride
CID 10416381
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methyl-1,3,4-thiadiazol-2-amine
CID 10054811
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 91369272
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 10258961
4-[[[6-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(1-methylpyrazol-3-yl)amino]methyl]-2,3-dihydro-1H-inden-5-yl]-ethylamino]methyl]cyclohexane-1-carboxylic acid;hydrochloride
CID 10258960
N-(cyclopentylmethyl)-N-ethyl-6-[[N-[[3-isocyano-5-(trifluoromethyl)phenyl]methyl]anilino]methyl]-2,3-dihydro-1H-inden-5-amine
CID 59658080
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87792426
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-5-methylpyrazol-1-ium-3-amine
CID 87846354
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[[6-[cyclopentylmethyl(ethyl)amino]-2,3-dihydro-1H-inden-5-yl]methyl]-3-methyl-5H-1,2-oxazol-2-ium-5-amine
CID 87792350
N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 87792604

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine (CID 87797196) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine is CCN(CC1CCCCC1)c1cc2c(cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ncn(C)n1)CCCC2.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine?
The InChIKey is YRQMPALWFFVQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F6N5/c1-3-42(18-22-9-5-4-6-10-22)29-16-25-12-8-7-11-24(25)15-26(29)20-43(30-39-21-41(2)40-30)19-23-13-27(31(33,34)35)17-28(14-23)32(36,37)38/h13-17,21-22H,3-12,18-20H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine has a molecular weight of 607.69 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 87797196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).