(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

C20H18Cl3FN4O5S — CID 66915105

IUPAC(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C20H18Cl3FN4O5S/c21-20(22,23)17(30)27-18(31)26-13-8-14(10-3-1-4-11(24)7-10)34-15(13)16(29)25-12-5-2-6-28(9-12)19(32)33/h1,3-4,7-8,12H,2,5-6,9H2,(H,25,29)(H,32,33)(H2,26,27,30,31)/t12-/m0/s1
InChIKeySJSQENKHRTVDBB-LBPRGKRZSA-N
MW551.81 g/mol
LogP4.44
Rot. Bonds4

About (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 66915105) has the molecular formula C20H18Cl3FN4O5S and a molecular weight of 551.81 g/mol. Its IUPAC name is (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID66915105
Molecular FormulaC20H18Cl3FN4O5S
Molecular Weight551.81 g/mol
Exact Mass550.00
IUPAC Name(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCN(C(=O)O)C1
InChIInChI=1S/C20H18Cl3FN4O5S/c21-20(22,23)17(30)27-18(31)26-13-8-14(10-3-1-4-11(24)7-10)34-15(13)16(29)25-12-5-2-6-28(9-12)19(32)33/h1,3-4,7-8,12H,2,5-6,9H2,(H,25,29)(H,32,33)(H2,26,27,30,31)/t12-/m0/s1
InChIKeySJSQENKHRTVDBB-LBPRGKRZSA-N
XLogP4.44
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.81
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-3-[(3-fluorophenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077991
3-[[4-(2-fluoroethylcarbamoylamino)-1-(3-fluorophenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 87242999
5-(4-chlorophenyl)-3-(hydroxycarbamoylamino)-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 87260220
3-(carbamoylamino)-N-[(3R)-5,5-difluoropiperidin-3-yl]-5-(3-fluorophenyl)thiophene-2-carboxamide
CID 177019216
(3S)-3-[[3-(carbamoylamino)-5-phenylthiophen-2-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 67077923
3-(carbamoylamino)-5-(3,4-difluorophenyl)-N-piperidin-3-ylthiophene-2-carboxamide
CID 72830255
(1-carbamoylpiperidin-3-yl) 5-(4-chlorophenyl)-3-[[1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamoylamino]thiophene-2-carboxylate
CID 90701259
5-(3-fluorophenyl)-3-(propan-2-ylamino)thiophene-2-carboxylic acid
CID 71057484
3-(carbamoylamino)-5-[4-(dimethylamino)phenyl]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077101
5-(4-chlorophenyl)-3-[(3,4-dimethoxyphenyl)carbamoylamino]-N-[(3S)-piperidin-3-yl]thiophene-2-carboxamide
CID 67077972
(3S)-3-[[5-[4-[2-(diethylamino)ethoxy]phenyl]-2-(propylcarbamoylamino)thiophene-3-carbonyl]amino]piperidine-1-carboxylic acid
CID 143003386
N-[(3S)-1-benzoylpiperidin-3-yl]-3,5-difluorobenzamide
CID 95276174

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid (CID 66915105) is (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is O=C(NC(=O)C(Cl)(Cl)Cl)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCN(C(=O)O)C1.
What is the InChIKey of (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is SJSQENKHRTVDBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H18Cl3FN4O5S/c21-20(22,23)17(30)27-18(31)26-13-8-14(10-3-1-4-11(24)7-10)34-15(13)16(29)25-12-5-2-6-28(9-12)19(32)33/h1,3-4,7-8,12H,2,5-6,9H2,(H,25,29)(H,32,33)(H2,26,27,30,31)/t12-/m0/s1.
What are the key properties of (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 551.81 g/mol, XLogP of 4.44, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[5-(3-fluorophenyl)-3-[(2,2,2-trichloroacetyl)carbamoylamino]thiophene-2-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 66915105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).