1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid

C28H29F9N6O2 — CID 24756705

IUPAC1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
SMILESCC[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/C28H29F9N6O2/c1-3-23(42-8-6-17(7-9-42)24(44)45)22-5-4-19(26(29,30)31)12-18(22)15-43(25-38-40-41(2)39-25)14-16-10-20(27(32,33)34)13-21(11-16)28(35,36)37/h4-5,10-13,17,23H,3,6-9,14-15H2,1-2H3,(H,44,45)/t23-/m0/s1
InChIKeyGTYABLYWWDZLQR-QHCPKHFHSA-N
MW652.56 g/mol
LogP6.72
Rot. Bonds9

About 1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid

1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid (PubChem CID 24756705) has the molecular formula C28H29F9N6O2 and a molecular weight of 652.56 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]propyl]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]propyl]piperidine-4-carboxylic acid
PubChem CID24756705
Molecular FormulaC28H29F9N6O2
Molecular Weight652.56 g/mol
Exact Mass652.22
IUPAC Name1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
SMILESCC[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/C28H29F9N6O2/c1-3-23(42-8-6-17(7-9-42)24(44)45)22-5-4-19(26(29,30)31)12-18(22)15-43(25-38-40-41(2)39-25)14-16-10-20(27(32,33)34)13-21(11-16)28(35,36)37/h4-5,10-13,17,23H,3,6-9,14-15H2,1-2H3,(H,44,45)/t23-/m0/s1
InChIKeyGTYABLYWWDZLQR-QHCPKHFHSA-N
XLogP6.72
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.56
LogP ≤ 56.72
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]propyl]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]propyl]piperidine-4-carboxylic acid (CID 24756705) is 1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]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]propyl]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]propyl]piperidine-4-carboxylic acid is CC[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]propyl]piperidine-4-carboxylic acid?
The InChIKey is GTYABLYWWDZLQR-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H29F9N6O2/c1-3-23(42-8-6-17(7-9-42)24(44)45)22-5-4-19(26(29,30)31)12-18(22)15-43(25-38-40-41(2)39-25)14-16-10-20(27(32,33)34)13-21(11-16)28(35,36)37/h4-5,10-13,17,23H,3,6-9,14-15H2,1-2H3,(H,44,45)/t23-/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]propyl]piperidine-4-carboxylic acid?
1-[(1S)-1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid has a molecular weight of 652.56 g/mol, XLogP of 6.72, 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]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 24756705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).