(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

C28H33F2N7O2 — CID 138676276

IUPAC(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1
InChIInChI=1S/C28H33F2N7O2/c1-18(23-9-5-6-13-31-23)32-27(38)21-16-36(20-7-3-2-4-8-20)14-12-24(21)33-28(39)25-17-37(35-34-25)26-11-10-19(29)15-22(26)30/h5-6,9-11,13,15,17-18,20-21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,38)(H,33,39)/t18-,21-,24-/m1/s1
InChIKeyQXCHLHAWRXEALJ-MEKIYTOJSA-N
MW537.62 g/mol
LogP3.57
Rot. Bonds7

About (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide

(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (PubChem CID 138676276) has the molecular formula C28H33F2N7O2 and a molecular weight of 537.62 g/mol. Its IUPAC name is (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
PubChem CID138676276
Molecular FormulaC28H33F2N7O2
Molecular Weight537.62 g/mol
Exact Mass537.27
IUPAC Name(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1
InChIInChI=1S/C28H33F2N7O2/c1-18(23-9-5-6-13-31-23)32-27(38)21-16-36(20-7-3-2-4-8-20)14-12-24(21)33-28(39)25-17-37(35-34-25)26-11-10-19(29)15-22(26)30/h5-6,9-11,13,15,17-18,20-21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,38)(H,33,39)/t18-,21-,24-/m1/s1
InChIKeyQXCHLHAWRXEALJ-MEKIYTOJSA-N
XLogP3.57
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.62
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide (CID 138676276) is (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is C[C@@H](NC(=O)[C@@H]1CN(C2CCCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1)c1ccccn1.
What is the InChIKey of (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
The InChIKey is QXCHLHAWRXEALJ-MEKIYTOJSA-N. The full InChI is InChI=1S/C28H33F2N7O2/c1-18(23-9-5-6-13-31-23)32-27(38)21-16-36(20-7-3-2-4-8-20)14-12-24(21)33-28(39)25-17-37(35-34-25)26-11-10-19(29)15-22(26)30/h5-6,9-11,13,15,17-18,20-21,24H,2-4,7-8,12,14,16H2,1H3,(H,32,38)(H,33,39)/t18-,21-,24-/m1/s1.
What are the key properties of (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide?
(3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclohexyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N-[(1R)-1-pyridin-2-ylethyl]piperidine-3-carboxamide is sourced from PubChem (CID 138676276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).