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

C32H38Cl2FN3O3 — CID 58009193

IUPACN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38Cl2FN3O3/c1-31(2,22-6-8-23(35)9-7-22)29(40)36(4)27-19-38(18-24(27)21-5-10-25(33)26(34)17-21)28(39)20-11-15-37(16-12-20)30(41)32(3)13-14-32/h5-10,17,20,24,27H,11-16,18-19H2,1-4H3/t24-,27+/m1/s1
InChIKeySQBHQJHWWBNZMN-SQHAQQRYSA-N
MW602.58 g/mol
LogP5.90
Rot. Bonds6

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

N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide (PubChem CID 58009193) has the molecular formula C32H38Cl2FN3O3 and a molecular weight of 602.58 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide
PubChem CID58009193
Molecular FormulaC32H38Cl2FN3O3
Molecular Weight602.58 g/mol
Exact Mass601.23
IUPAC NameN-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide
SMILESCN(C(=O)C(C)(C)c1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C32H38Cl2FN3O3/c1-31(2,22-6-8-23(35)9-7-22)29(40)36(4)27-19-38(18-24(27)21-5-10-25(33)26(34)17-21)28(39)20-11-15-37(16-12-20)30(41)32(3)13-14-32/h5-10,17,20,24,27H,11-16,18-19H2,1-4H3/t24-,27+/m1/s1
InChIKeySQBHQJHWWBNZMN-SQHAQQRYSA-N
XLogP5.90
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide?
The IUPAC name of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide (CID 58009193) is N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide.
What is the SMILES notation for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide?
The canonical SMILES for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide is CN(C(=O)C(C)(C)c1ccc(F)cc1)[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide?
The InChIKey is SQBHQJHWWBNZMN-SQHAQQRYSA-N. The full InChI is InChI=1S/C32H38Cl2FN3O3/c1-31(2,22-6-8-23(35)9-7-22)29(40)36(4)27-19-38(18-24(27)21-5-10-25(33)26(34)17-21)28(39)20-11-15-37(16-12-20)30(41)32(3)13-14-32/h5-10,17,20,24,27H,11-16,18-19H2,1-4H3/t24-,27+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide?
N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide has a molecular weight of 602.58 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-N,2-dimethylpropanamide is sourced from PubChem (CID 58009193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).