N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

C30H34Cl2FN3O3 — CID 67025837

IUPACN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O3/c1-29(11-12-29)28(39)36-13-9-20(10-14-36)27(38)30(35(2)26(37)15-19-3-6-22(33)7-4-19)18-34-17-23(30)21-5-8-24(31)25(32)16-21/h3-8,16,20,23,34H,9-15,17-18H2,1-2H3/t23-,30+/m0/s1
InChIKeyWOEDDKIRHMRSAB-YUDQIZAISA-N
MW574.52 g/mol
LogP4.87
Rot. Bonds7

About N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide

N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 67025837) has the molecular formula C30H34Cl2FN3O3 and a molecular weight of 574.52 g/mol. Its IUPAC name is N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID67025837
Molecular FormulaC30H34Cl2FN3O3
Molecular Weight574.52 g/mol
Exact Mass573.20
IUPAC NameN-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C30H34Cl2FN3O3/c1-29(11-12-29)28(39)36-13-9-20(10-14-36)27(38)30(35(2)26(37)15-19-3-6-22(33)7-4-19)18-34-17-23(30)21-5-8-24(31)25(32)16-21/h3-8,16,20,23,34H,9-15,17-18H2,1-2H3/t23-,30+/m0/s1
InChIKeyWOEDDKIRHMRSAB-YUDQIZAISA-N
XLogP4.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.52
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide (CID 67025837) is N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is WOEDDKIRHMRSAB-YUDQIZAISA-N. The full InChI is InChI=1S/C30H34Cl2FN3O3/c1-29(11-12-29)28(39)36-13-9-20(10-14-36)27(38)30(35(2)26(37)15-19-3-6-22(33)7-4-19)18-34-17-23(30)21-5-8-24(31)25(32)16-21/h3-8,16,20,23,34H,9-15,17-18H2,1-2H3/t23-,30+/m0/s1.
What are the key properties of N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 574.52 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 67025837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).