3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

C31H35Cl2F2N3O4 — CID 67296814

IUPAC3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESCC(C)(CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O4/c1-30(2,18-9-12-42-13-10-18)15-25-31(17-36,22-7-6-19(32)14-24(22)34)26(21-4-3-5-23(33)27(21)35)28(38-25)29(41)37-11-8-20(40)16-39/h3-7,9,14,20,25-26,28,38-40H,8,10-13,15-16H2,1-2H3,(H,37,41)/t20-,25?,26?,28?,31?/m0/s1
InChIKeyWGOVRUAFWXNMOI-YHMVYCABSA-N
MW622.54 g/mol
LogP4.78
Rot. Bonds10

About 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide

3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (PubChem CID 67296814) has the molecular formula C31H35Cl2F2N3O4 and a molecular weight of 622.54 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
PubChem CID67296814
Molecular FormulaC31H35Cl2F2N3O4
Molecular Weight622.54 g/mol
Exact Mass621.20
IUPAC Name3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide
SMILESCC(C)(CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1
InChIInChI=1S/C31H35Cl2F2N3O4/c1-30(2,18-9-12-42-13-10-18)15-25-31(17-36,22-7-6-19(32)14-24(22)34)26(21-4-3-5-23(33)27(21)35)28(38-25)29(41)37-11-8-20(40)16-39/h3-7,9,14,20,25-26,28,38-40H,8,10-13,15-16H2,1-2H3,(H,37,41)/t20-,25?,26?,28?,31?/m0/s1
InChIKeyWGOVRUAFWXNMOI-YHMVYCABSA-N
XLogP4.78
TPSA114.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.54
LogP ≤ 54.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide (CID 67296814) is 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is CC(C)(CC1NC(C(=O)NCC[C@H](O)CO)C(c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F)C1=CCOCC1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
The InChIKey is WGOVRUAFWXNMOI-YHMVYCABSA-N. The full InChI is InChI=1S/C31H35Cl2F2N3O4/c1-30(2,18-9-12-42-13-10-18)15-25-31(17-36,22-7-6-19(32)14-24(22)34)26(21-4-3-5-23(33)27(21)35)28(38-25)29(41)37-11-8-20(40)16-39/h3-7,9,14,20,25-26,28,38-40H,8,10-13,15-16H2,1-2H3,(H,37,41)/t20-,25?,26?,28?,31?/m0/s1.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide?
3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide has a molecular weight of 622.54 g/mol, XLogP of 4.78, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-fluorophenyl)-4-cyano-5-[2-(3,6-dihydro-2H-pyran-4-yl)-2-methylpropyl]-N-[(3S)-3,4-dihydroxybutyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67296814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).