N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

C29H33F9N6 — CID 91369272

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCN(CC1CCCCC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H33F9N6/c1-4-43(15-19-8-6-5-7-9-19)25-14-24(29(36,37)38)18(2)10-21(25)17-44(26-39-41-42(3)40-26)16-20-11-22(27(30,31)32)13-23(12-20)28(33,34)35/h10-14,19H,4-9,15-17H2,1-3H3
InChIKeyMKAKWFIIMWHJMQ-UHFFFAOYSA-N
MW636.61 g/mol
LogP8.19
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 91369272) has the molecular formula C29H33F9N6 and a molecular weight of 636.61 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID91369272
Molecular FormulaC29H33F9N6
Molecular Weight636.61 g/mol
Exact Mass636.26
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCN(CC1CCCCC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C29H33F9N6/c1-4-43(15-19-8-6-5-7-9-19)25-14-24(29(36,37)38)18(2)10-21(25)17-44(26-39-41-42(3)40-26)16-20-11-22(27(30,31)32)13-23(12-20)28(33,34)35/h10-14,19H,4-9,15-17H2,1-3H3
InChIKeyMKAKWFIIMWHJMQ-UHFFFAOYSA-N
XLogP8.19
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine with MolForge

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Related Compounds

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
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;hydrochloride
CID 87141417
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyltetrazol-5-amine
CID 87792426
N-[[2-[cyclohexylmethyl(ethyl)amino]-5-(trifluoromethoxy)phenyl]methyl]-2-methyl-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 87792604
[4-[[N-ethyl-5-methyl-2-[[(2-methyltetrazol-5-yl)-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-(trifluoromethyl)anilino]methyl]cyclohexyl]methyl formate
CID 58526704
2-[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-5-methyl-N-propyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetic acid;hydrochloride
CID 87141463
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
4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-N-ethyl-5-methoxy-4-methylanilino]methyl]cyclohexane-1-carboxylic acid
CID 46851926
[4-[[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-bromo-N-ethylanilino]methyl]cyclohexyl]methanol;hydrochloride
CID 46851610
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-[[3-[cyclohexylmethyl(ethyl)amino]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl]-1-methyl-1,2,4-triazol-3-amine
CID 87797196

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 91369272) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCN(CC1CCCCC1)c1cc(C(F)(F)F)c(C)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is MKAKWFIIMWHJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F9N6/c1-4-43(15-19-8-6-5-7-9-19)25-14-24(29(36,37)38)18(2)10-21(25)17-44(26-39-41-42(3)40-26)16-20-11-22(27(30,31)32)13-23(12-20)28(33,34)35/h10-14,19H,4-9,15-17H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 636.61 g/mol, XLogP of 8.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclohexylmethyl(ethyl)amino]-5-methyl-4-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 91369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).