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

C29H31F9N6O2 — CID 24756702

IUPAC1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C29H31F9N6O2/c1-16(2)24(43-8-6-18(7-9-43)25(45)46)23-5-4-20(27(30,31)32)12-19(23)15-44(26-39-41-42(3)40-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H,45,46)/t24-/m0/s1
InChIKeyDZNFADLAFQEDJQ-DEOSSOPVSA-N
MW666.59 g/mol
LogP6.97
Rot. Bonds9

About 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

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 (PubChem CID 24756702) has the molecular formula C29H31F9N6O2 and a molecular weight of 666.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
PubChem CID24756702
Molecular FormulaC29H31F9N6O2
Molecular Weight666.59 g/mol
Exact Mass666.24
IUPAC Name1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carboxylic acid
SMILESCC(C)[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(=O)O)CC1
InChIInChI=1S/C29H31F9N6O2/c1-16(2)24(43-8-6-18(7-9-43)25(45)46)23-5-4-20(27(30,31)32)12-19(23)15-44(26-39-41-42(3)40-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H,45,46)/t24-/m0/s1
InChIKeyDZNFADLAFQEDJQ-DEOSSOPVSA-N
XLogP6.97
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@@H](c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C(=O)O)CC1.
What is the InChIKey of 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?
The InChIKey is DZNFADLAFQEDJQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H31F9N6O2/c1-16(2)24(43-8-6-18(7-9-43)25(45)46)23-5-4-20(27(30,31)32)12-19(23)15-44(26-39-41-42(3)40-26)14-17-10-21(28(33,34)35)13-22(11-17)29(36,37)38/h4-5,10-13,16,18,24H,6-9,14-15H2,1-3H3,(H,45,46)/t24-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 666.59 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24756702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).