1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid

C29H31F3N6O3 — CID 119099057

IUPAC1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(C(=O)N4CCCC(C(=O)O)C4)C3)nc2)c1
InChIInChI=1S/C29H31F3N6O3/c1-18-12-23(35-25(13-18)36-24-14-22(8-9-33-24)29(30,31)32)19-6-7-26(34-15-19)37-10-2-4-20(16-37)27(39)38-11-3-5-21(17-38)28(40)41/h6-9,12-15,20-21H,2-5,10-11,16-17H2,1H3,(H,40,41)(H,33,35,36)
InChIKeyRQBXIUIPOIGMIM-UHFFFAOYSA-N
MW568.60 g/mol
LogP5.15
Rot. Bonds6

About 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid

1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119099057) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119099057
Molecular FormulaC29H31F3N6O3
Molecular Weight568.60 g/mol
Exact Mass568.24
IUPAC Name1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(C(=O)N4CCCC(C(=O)O)C4)C3)nc2)c1
InChIInChI=1S/C29H31F3N6O3/c1-18-12-23(35-25(13-18)36-24-14-22(8-9-33-24)29(30,31)32)19-6-7-26(34-15-19)37-10-2-4-20(16-37)27(39)38-11-3-5-21(17-38)28(40)41/h6-9,12-15,20-21H,2-5,10-11,16-17H2,1H3,(H,40,41)(H,33,35,36)
InChIKeyRQBXIUIPOIGMIM-UHFFFAOYSA-N
XLogP5.15
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.60
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid (CID 119099057) is 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCCC(C(=O)N4CCCC(C(=O)O)C4)C3)nc2)c1.
What is the InChIKey of 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is RQBXIUIPOIGMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-18-12-23(35-25(13-18)36-24-14-22(8-9-33-24)29(30,31)32)19-6-7-26(34-15-19)37-10-2-4-20(16-37)27(39)38-11-3-5-21(17-38)28(40)41/h6-9,12-15,20-21H,2-5,10-11,16-17H2,1H3,(H,40,41)(H,33,35,36).
What are the key properties of 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid?
1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 568.60 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119099057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).