4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide

C31H29F3N4O2S — CID 176624153

IUPAC4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C31H29F3N4O2S/c1-17(2)14-24-27(30(35)39)28(29(36-3)23(38-24)11-7-18-4-8-20(32)9-5-18)25-12-13-26(41-25)31(40)37-16-19-6-10-21(33)22(34)15-19/h4-6,8-10,12-13,15,17,28,38H,7,11,14,16H2,1-2H3,(H2,35,39)(H,37,40)
InChIKeyJFVQSZMNRWRAHM-UHFFFAOYSA-N
MW578.66 g/mol
LogP6.33
Rot. Bonds10

About 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide

4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 176624153) has the molecular formula C31H29F3N4O2S and a molecular weight of 578.66 g/mol. Its IUPAC name is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide
PubChem CID176624153
Molecular FormulaC31H29F3N4O2S
Molecular Weight578.66 g/mol
Exact Mass578.20
IUPAC Name4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide
SMILES[C-]#[N+]C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2ccc(F)c(F)c2)s1
InChIInChI=1S/C31H29F3N4O2S/c1-17(2)14-24-27(30(35)39)28(29(36-3)23(38-24)11-7-18-4-8-20(32)9-5-18)25-12-13-26(41-25)31(40)37-16-19-6-10-21(33)22(34)15-19/h4-6,8-10,12-13,15,17,28,38H,7,11,14,16H2,1-2H3,(H2,35,39)(H,37,40)
InChIKeyJFVQSZMNRWRAHM-UHFFFAOYSA-N
XLogP6.33
TPSA88.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide (CID 176624153) is 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide is [C-]#[N+]C1=C(CCc2ccc(F)cc2)NC(CC(C)C)=C(C(N)=O)C1c1ccc(C(=O)NCc2ccc(F)c(F)c2)s1.
What is the InChIKey of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is JFVQSZMNRWRAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O2S/c1-17(2)14-24-27(30(35)39)28(29(36-3)23(38-24)11-7-18-4-8-20(32)9-5-18)25-12-13-26(41-25)31(40)37-16-19-6-10-21(33)22(34)15-19/h4-6,8-10,12-13,15,17,28,38H,7,11,14,16H2,1-2H3,(H2,35,39)(H,37,40).
What are the key properties of 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide?
4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 578.66 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3,4-difluorophenyl)methylcarbamoyl]thiophen-2-yl]-6-[2-(4-fluorophenyl)ethyl]-5-isocyano-2-(2-methylpropyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 176624153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).