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

C27H29F9N6 — CID 10394429

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H29F9N6/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyYHVVIDOYUIVNCP-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.49
Rot. Bonds9

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (PubChem CID 10394429) has the molecular formula C27H29F9N6 and a molecular weight of 608.55 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
PubChem CID10394429
Molecular FormulaC27H29F9N6
Molecular Weight608.55 g/mol
Exact Mass608.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
SMILESCCN(CC1CCCC1)c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1
InChIInChI=1S/C27H29F9N6/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36/h8-13,17H,3-7,14-16H2,1-2H3
InChIKeyYHVVIDOYUIVNCP-UHFFFAOYSA-N
XLogP7.49
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine (CID 10394429) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is CCN(CC1CCCC1)c1ccc(C(F)(F)F)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-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
The InChIKey is YHVVIDOYUIVNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F9N6/c1-3-41(14-17-6-4-5-7-17)23-9-8-20(25(28,29)30)12-19(23)16-42(24-37-39-40(2)38-24)15-18-10-21(26(31,32)33)13-22(11-18)27(34,35)36/h8-13,17H,3-7,14-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine has a molecular weight of 608.55 g/mol, XLogP of 7.49, 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-[cyclopentylmethyl(ethyl)amino]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine is sourced from PubChem (CID 10394429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).