4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide

C31H34F2N4O4S — CID 46108452

IUPAC4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)Nc3cccc(F)c3)CC2)C2CC2)cc1
InChIInChI=1S/C31H34F2N4O4S/c1-22-5-13-29(14-6-22)42(40,41)37(28-11-12-28)21-30(38)36(20-23-7-9-24(32)10-8-23)27-15-17-35(18-16-27)31(39)34-26-4-2-3-25(33)19-26/h2-10,13-14,19,27-28H,11-12,15-18,20-21H2,1H3,(H,34,39)
InChIKeyNBOKQVYOOAGHBB-UHFFFAOYSA-N
MW596.70 g/mol
LogP5.15
Rot. Bonds9

About 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide

4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide (PubChem CID 46108452) has the molecular formula C31H34F2N4O4S and a molecular weight of 596.70 g/mol. Its IUPAC name is 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
PubChem CID46108452
Molecular FormulaC31H34F2N4O4S
Molecular Weight596.70 g/mol
Exact Mass596.23
IUPAC Name4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)Nc3cccc(F)c3)CC2)C2CC2)cc1
InChIInChI=1S/C31H34F2N4O4S/c1-22-5-13-29(14-6-22)42(40,41)37(28-11-12-28)21-30(38)36(20-23-7-9-24(32)10-8-23)27-15-17-35(18-16-27)31(39)34-26-4-2-3-25(33)19-26/h2-10,13-14,19,27-28H,11-12,15-18,20-21H2,1H3,(H,34,39)
InChIKeyNBOKQVYOOAGHBB-UHFFFAOYSA-N
XLogP5.15
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.70
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The IUPAC name of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide (CID 46108452) is 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(F)cc2)C2CCN(C(=O)Nc3cccc(F)c3)CC2)C2CC2)cc1.
What is the InChIKey of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide?
The InChIKey is NBOKQVYOOAGHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F2N4O4S/c1-22-5-13-29(14-6-22)42(40,41)37(28-11-12-28)21-30(38)36(20-23-7-9-24(32)10-8-23)27-15-17-35(18-16-27)31(39)34-26-4-2-3-25(33)19-26/h2-10,13-14,19,27-28H,11-12,15-18,20-21H2,1H3,(H,34,39).
What are the key properties of 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide?
4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide has a molecular weight of 596.70 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[cyclopropyl-(4-methylphenyl)sulfonylamino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-fluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 46108452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).