methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate

C21H25F2N5O3 — CID 174979508

IUPACmethyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C21H25F2N5O3/c1-31-21(30)15-11-27(14-4-2-3-5-14)9-8-17(15)24-20(29)18-12-28(26-25-18)19-7-6-13(22)10-16(19)23/h6-7,10,12,14-15,17H,2-5,8-9,11H2,1H3,(H,24,29)/t15-,17-/m1/s1
InChIKeyLTUVQLIMYBQOTN-NVXWUHKLSA-N
MW433.46 g/mol
LogP2.08
Rot. Bonds5

About methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate

methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate (PubChem CID 174979508) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate
PubChem CID174979508
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Namemethyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1
InChIInChI=1S/C21H25F2N5O3/c1-31-21(30)15-11-27(14-4-2-3-5-14)9-8-17(15)24-20(29)18-12-28(26-25-18)19-7-6-13(22)10-16(19)23/h6-7,10,12,14-15,17H,2-5,8-9,11H2,1H3,(H,24,29)/t15-,17-/m1/s1
InChIKeyLTUVQLIMYBQOTN-NVXWUHKLSA-N
XLogP2.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate with MolForge

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Related Compounds

methyl (3S,4S)-1-cyclobutyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate
CID 134209318
(3R,4R)-1-(cyclopropylmethyl)-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209518
4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209263
methyl (3R,4R)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742528
methyl (3S,4S)-1-cyclohexyl-4-[[5-(2,4-difluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylate;2-pyridin-2-ylethanamine
CID 172742529
N-[1-cyclohexyl-3-(methylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676272
N-[1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-5-(2,4-difluorophenyl)-1,3-oxazole-2-carboxamide
CID 138676315
N-[(3S)-1-cyclopropylpyrrolidin-3-yl]-1-(4-fluorophenyl)triazole-4-carboxamide
CID 95293281
1-cyclopentyl-4-[[5-(2,4-difluorophenyl)-1,2,4-oxadiazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209273
(3R,4R)-1-cyclopentyl-4-[[5-(2,4,6-trifluorophenyl)-1,2-oxazole-3-carbonyl]amino]piperidine-3-carboxylic acid
CID 134209430
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-5-(4-fluorophenyl)-1,2-oxazole-3-carboxamide
CID 138676169
N-[(3R,4R)-1-cyclohexyl-3-(dimethylcarbamoyl)piperidin-4-yl]-3-(2,4-difluorophenyl)-1,2-oxazole-5-carboxamide
CID 138676418

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate (CID 174979508) is methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate is COC(=O)[C@@H]1CN(C2CCCC2)CC[C@H]1NC(=O)c1cn(-c2ccc(F)cc2F)nn1.
What is the InChIKey of methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate?
The InChIKey is LTUVQLIMYBQOTN-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-31-21(30)15-11-27(14-4-2-3-5-14)9-8-17(15)24-20(29)18-12-28(26-25-18)19-7-6-13(22)10-16(19)23/h6-7,10,12,14-15,17H,2-5,8-9,11H2,1H3,(H,24,29)/t15-,17-/m1/s1.
What are the key properties of methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate?
methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate has a molecular weight of 433.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-cyclopentyl-4-[[1-(2,4-difluorophenyl)triazole-4-carbonyl]amino]piperidine-3-carboxylate is sourced from PubChem (CID 174979508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).