(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide

C22H28F2N6O2 — CID 134209519

IUPAC(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C22H28F2N6O2/c1-28(2)22(32)16-12-29(15-5-3-4-6-15)10-9-18(16)25-21(31)19-13-30(27-26-19)20-8-7-14(23)11-17(20)24/h7-8,11,13,15-16,18H,3-6,9-10,12H2,1-2H3,(H,25,31)/t16-,18-/m1/s1
InChIKeyDTUAYPIJRKRMEK-SJLPKXTDSA-N
MW446.50 g/mol
LogP2.00
Rot. Bonds5

About (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide

(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide (PubChem CID 134209519) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide
PubChem CID134209519
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C22H28F2N6O2/c1-28(2)22(32)16-12-29(15-5-3-4-6-15)10-9-18(16)25-21(31)19-13-30(27-26-19)20-8-7-14(23)11-17(20)24/h7-8,11,13,15-16,18H,3-6,9-10,12H2,1-2H3,(H,25,31)/t16-,18-/m1/s1
InChIKeyDTUAYPIJRKRMEK-SJLPKXTDSA-N
XLogP2.00
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The IUPAC name of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide (CID 134209519) is (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The canonical SMILES for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide is CN(C)C(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1.
What is the InChIKey of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide?
The InChIKey is DTUAYPIJRKRMEK-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-28(2)22(32)16-12-29(15-5-3-4-6-15)10-9-18(16)25-21(31)19-13-30(27-26-19)20-8-7-14(23)11-17(20)24/h7-8,11,13,15-16,18H,3-6,9-10,12H2,1-2H3,(H,25,31)/t16-,18-/m1/s1.
What are the key properties of (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide?
(3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide has a molecular weight of 446.50 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethylpiperidine-3-carboxamide is sourced from PubChem (CID 134209519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).