N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

C27H29F9N6 — CID 24757851

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1
InChIInChI=1S/C27H29F9N6/c1-3-23(41-9-5-4-6-10-41)22-8-7-19(25(28,29)30)13-18(22)16-42(24-37-39-40(2)38-24)15-17-11-20(26(31,32)33)14-21(12-17)27(34,35)36/h7-8,11-14,23H,3-6,9-10,15-16H2,1-2H3
InChIKeyYOQQOPGXQDQYQU-UHFFFAOYSA-N
MW608.55 g/mol
LogP7.41
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (PubChem CID 24757851) 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]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
PubChem CID24757851
Molecular FormulaC27H29F9N6
Molecular Weight608.55 g/mol
Exact Mass608.23
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
SMILESCCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1
InChIInChI=1S/C27H29F9N6/c1-3-23(41-9-5-4-6-10-41)22-8-7-19(25(28,29)30)13-18(22)16-42(24-37-39-40(2)38-24)15-17-11-20(26(31,32)33)14-21(12-17)27(34,35)36/h7-8,11-14,23H,3-6,9-10,15-16H2,1-2H3
InChIKeyYOQQOPGXQDQYQU-UHFFFAOYSA-N
XLogP7.41
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
CID 24756702
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(3-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 11570714
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-chloro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11614181
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-fluoro-5-methylphenyl)-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 11642812
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(2-methylsulfanylphenyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 11699997
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-N-[2-(1-morpholin-4-yl-propyl)-5-(trifluoromethyl)benzyl]-2H-tetrazol-5-amine
CID 23642337
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24756546
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1R)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24756547
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-[(1S)-1-pyrrolidin-1-ylpropyl]-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine
CID 24756548
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756549
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1R)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756626
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-[(1S)-1-[4-(ethoxymethyl)-4-fluoropiperidin-1-yl]-2-methylpropyl]-5-(trifluoromethyl)phenyl]methyl]-2-methyltetrazol-5-amine
CID 24756627

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine (CID 24757851) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCCCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
The InChIKey is YOQQOPGXQDQYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F9N6/c1-3-23(41-9-5-4-6-10-41)22-8-7-19(25(28,29)30)13-18(22)16-42(24-37-39-40(2)38-24)15-17-11-20(26(31,32)33)14-21(12-17)27(34,35)36/h7-8,11-14,23H,3-6,9-10,15-16H2,1-2H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine has a molecular weight of 608.55 g/mol, XLogP of 7.41, 8 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]-2-methyl-N-[[2-(1-piperidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]tetrazol-5-amine is sourced from PubChem (CID 24757851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).