(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide

C23H30F2N6O2 — CID 138676366

IUPAC(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide
SMILESCC1CCCC1N1CC[C@@H](NC(=O)c2cn(-c3ccc(F)cc3F)nn2)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C23H30F2N6O2/c1-14-5-4-6-20(14)30-10-9-18(16(12-30)23(33)29(2)3)26-22(32)19-13-31(28-27-19)21-8-7-15(24)11-17(21)25/h7-8,11,13-14,16,18,20H,4-6,9-10,12H2,1-3H3,(H,26,32)/t14?,16-,18-,20?/m1/s1
InChIKeyPRDYHLCZURGMBA-DIJWSFHESA-N
MW460.53 g/mol
LogP2.24
Rot. Bonds5

About (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide

(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide (PubChem CID 138676366) has the molecular formula C23H30F2N6O2 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide
PubChem CID138676366
Molecular FormulaC23H30F2N6O2
Molecular Weight460.53 g/mol
Exact Mass460.24
IUPAC Name(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide
SMILESCC1CCCC1N1CC[C@@H](NC(=O)c2cn(-c3ccc(F)cc3F)nn2)[C@H](C(=O)N(C)C)C1
InChIInChI=1S/C23H30F2N6O2/c1-14-5-4-6-20(14)30-10-9-18(16(12-30)23(33)29(2)3)26-22(32)19-13-31(28-27-19)21-8-7-15(24)11-17(21)25/h7-8,11,13-14,16,18,20H,4-6,9-10,12H2,1-3H3,(H,26,32)/t14?,16-,18-,20?/m1/s1
InChIKeyPRDYHLCZURGMBA-DIJWSFHESA-N
XLogP2.24
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R)-3-methyl-1-[(1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
CID 155554765
N-(1-cyclohexylpiperidin-4-yl)-1-(2,4-difluorophenyl)triazole-4-carboxamide
CID 134218714
1-[1-(2-Fluoro-phenyl)-ethyl]-1H-[1,2,3]triazole-4-carboxylic acid (pyridin-4-ylmethyl)-amide
CID 647546
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
N-(1-cyclohexylpiperidin-4-yl)-1-(4-methylphenyl)triazole-4-carboxamide
CID 127396636
1-(4-methylphenyl)-N-(1-propan-2-ylpiperidin-4-yl)triazole-4-carboxamide
CID 162661301
(1R,3S,4S)-N-[(1S)-2-[4-(4-acetyltriazol-1-yl)-2-fluorophenyl]-1-cyanoethyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 90430807
US10344025, Example 90
CID 118640544
US11306078, Example 1.097
CID 134209331
US11306078, Example 1.096
CID 134209519
US11306078, Example 1.118a
CID 138676154

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide?
The IUPAC name of (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide (CID 138676366) is (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide is CC1CCCC1N1CC[C@@H](NC(=O)c2cn(-c3ccc(F)cc3F)nn2)[C@H](C(=O)N(C)C)C1.
What is the InChIKey of (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide?
The InChIKey is PRDYHLCZURGMBA-DIJWSFHESA-N. The full InChI is InChI=1S/C23H30F2N6O2/c1-14-5-4-6-20(14)30-10-9-18(16(12-30)23(33)29(2)3)26-22(32)19-13-31(28-27-19)21-8-7-15(24)11-17(21)25/h7-8,11,13-14,16,18,20H,4-6,9-10,12H2,1-3H3,(H,26,32)/t14?,16-,18-,20?/m1/s1.
What are the key properties of (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide?
(3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]-N,N-dimethyl-1-(2-methylcyclopentyl)piperidine-3-carboxamide is sourced from PubChem (CID 138676366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).