2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

C29H32F3N5O2 — CID 119098923

IUPAC2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(C4CCCCC4C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H32F3N5O2/c1-18-14-24(35-26(15-18)36-25-16-21(8-11-33-25)29(30,31)32)20-6-7-27(34-17-20)37-12-9-19(10-13-37)22-4-2-3-5-23(22)28(38)39/h6-8,11,14-17,19,22-23H,2-5,9-10,12-13H2,1H3,(H,38,39)(H,33,35,36)
InChIKeyBDGWUJINUOHOIQ-UHFFFAOYSA-N
MW539.60 g/mol
LogP6.72
Rot. Bonds6

About 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid

2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (PubChem CID 119098923) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
PubChem CID119098923
Molecular FormulaC29H32F3N5O2
Molecular Weight539.60 g/mol
Exact Mass539.25
IUPAC Name2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(C4CCCCC4C(=O)O)CC3)nc2)c1
InChIInChI=1S/C29H32F3N5O2/c1-18-14-24(35-26(15-18)36-25-16-21(8-11-33-25)29(30,31)32)20-6-7-27(34-17-20)37-12-9-19(10-13-37)22-4-2-3-5-23(22)28(38)39/h6-8,11,14-17,19,22-23H,2-5,9-10,12-13H2,1H3,(H,38,39)(H,33,35,36)
InChIKeyBDGWUJINUOHOIQ-UHFFFAOYSA-N
XLogP6.72
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.60
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid (CID 119098923) is 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(N3CCC(C4CCCCC4C(=O)O)CC3)nc2)c1.
What is the InChIKey of 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BDGWUJINUOHOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-18-14-24(35-26(15-18)36-25-16-21(8-11-33-25)29(30,31)32)20-6-7-27(34-17-20)37-12-9-19(10-13-37)22-4-2-3-5-23(22)28(38)39/h6-8,11,14-17,19,22-23H,2-5,9-10,12-13H2,1H3,(H,38,39)(H,33,35,36).
What are the key properties of 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid?
2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid has a molecular weight of 539.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-4-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119098923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).