N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine

C29H29F6N5 — CID 58229806

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
InChIInChI=1S/C29H29F6N5/c1-17(2)21-8-7-19(4)26(13-21)25-9-6-18(3)10-22(25)16-40(27-36-38-39(5)37-27)15-20-11-23(28(30,31)32)14-24(12-20)29(33,34)35/h6-14,17H,15-16H2,1-5H3
InChIKeyTXELQWQLVQAYCJ-UHFFFAOYSA-N
MW561.57 g/mol
LogP7.86
Rot. Bonds7

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 58229806) has the molecular formula C29H29F6N5 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine
PubChem CID58229806
Molecular FormulaC29H29F6N5
Molecular Weight561.57 g/mol
Exact Mass561.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine
SMILESCc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1
InChIInChI=1S/C29H29F6N5/c1-17(2)21-8-7-19(4)26(13-21)25-9-6-18(3)10-22(25)16-40(27-36-38-39(5)37-27)15-20-11-23(28(30,31)32)14-24(12-20)29(33,34)35/h6-14,17H,15-16H2,1-5H3
InChIKeyTXELQWQLVQAYCJ-UHFFFAOYSA-N
XLogP7.86
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[3-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-methylphenyl]butan-2-ol
CID 91326279
3-[[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-(5-methylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)benzonitrile
CID 58229822
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-4,5-dimethylphenyl]methyl]-2-methyltetrazol-5-amine
CID 143436429
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58966457
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11721268
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(6-ethyl-3-methylpyrazolo[1,5-a]pyrimidin-7-yl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 162582007
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[(6-chloro-1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)methyl]-2-methyltetrazol-5-amine
CID 57486811
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[1-[methyl(1-pyridin-4-ylethyl)amino]propyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 58966488
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-piperidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24757852
1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]azetidine-3-carbonitrile
CID 24756874
4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641989
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[dicyclopropyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 58968675

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine (CID 58229806) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine is Cc1ccc(-c2cc(C(C)C)ccc2C)c(CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is TXELQWQLVQAYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N5/c1-17(2)21-8-7-19(4)26(13-21)25-9-6-18(3)10-22(25)16-40(27-36-38-39(5)37-27)15-20-11-23(28(30,31)32)14-24(12-20)29(33,34)35/h6-14,17H,15-16H2,1-5H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 561.57 g/mol, XLogP of 7.86, 7 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]-2-methyl-N-[[5-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 58229806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).