3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide

C17H17F3N4O2S — CID 177019216

IUPAC3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CNCC(F)(F)C1
InChIInChI=1S/C17H17F3N4O2S/c18-10-3-1-2-9(4-10)13-5-12(24-16(21)26)14(27-13)15(25)23-11-6-17(19,20)8-22-7-11/h1-5,11,22H,6-8H2,(H,23,25)(H3,21,24,26)/t11-/m1/s1
InChIKeyYFKOABOYNAIIDS-LLVKDONJSA-N
MW398.41 g/mol
LogP2.77
Rot. Bonds4

About 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide

3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide (PubChem CID 177019216) has the molecular formula C17H17F3N4O2S and a molecular weight of 398.41 g/mol. Its IUPAC name is 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide.

Molecular Properties

Compound Name3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide
PubChem CID177019216
Molecular FormulaC17H17F3N4O2S
Molecular Weight398.41 g/mol
Exact Mass398.10
IUPAC Name3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide
SMILESNC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CNCC(F)(F)C1
InChIInChI=1S/C17H17F3N4O2S/c18-10-3-1-2-9(4-10)13-5-12(24-16(21)26)14(27-13)15(25)23-11-6-17(19,20)8-22-7-11/h1-5,11,22H,6-8H2,(H,23,25)(H3,21,24,26)/t11-/m1/s1
InChIKeyYFKOABOYNAIIDS-LLVKDONJSA-N
XLogP2.77
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(carbamoylamino)-5-(3,4-difluorophenyl)-N-piperidin-3-ylthiophene-2-carboxamide
CID 72830255
3-(carbamoylamino)-5-[4-(dimethylamino)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077101
3-(carbamoylamino)-5-[2-(3-fluorophenyl)ethyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 130358497
3-(carbamoylamino)-5-(3,4-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077396
5-(4-chlorophenyl)-3-[(3-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077991
5-(1-benzothiophen-2-yl)-3-(carbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 86609952
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 66915105
2-(carbamoylamino)-5-(4-fluorophenyl)-N-[(3S)-piperidin-3-yl]thiophene-3-carboxamide
CID 11349000
3-(carbamoylamino)-5-(2,5-dimethoxyphenyl)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077403
5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
CID 71057484
5-(4-chlorophenyl)-3-(hydroxycarbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 87260220
3-methoxy-5-phenyl-N-pyrrolidin-3-ylthiophene-2-carboxamide;hydrochloride
CID 119452328

Frequently Asked Questions

What is the IUPAC name of 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide?
The IUPAC name of 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide (CID 177019216) is 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide.
What is the SMILES notation for 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide?
The canonical SMILES for 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide is NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CNCC(F)(F)C1.
What is the InChIKey of 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide?
The InChIKey is YFKOABOYNAIIDS-LLVKDONJSA-N. The full InChI is InChI=1S/C17H17F3N4O2S/c18-10-3-1-2-9(4-10)13-5-12(24-16(21)26)14(27-13)15(25)23-11-6-17(19,20)8-22-7-11/h1-5,11,22H,6-8H2,(H,23,25)(H3,21,24,26)/t11-/m1/s1.
What are the key properties of 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide?
3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide has a molecular weight of 398.41 g/mol, XLogP of 2.77, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide is sourced from PubChem (CID 177019216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).