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

C30H36Cl2FN3O2 — CID 58009170

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

N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide (PubChem CID 58009170) has the molecular formula C30H36Cl2FN3O2 and a molecular weight of 560.54 g/mol. Its IUPAC name is N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide.

Molecular Properties

• Compound Name: N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
• PubChem CID: 58009170
• Molecular Formula: C30H36Cl2FN3O2
• Molecular Weight: 560.54 g/mol
• Exact Mass: 559.22
• IUPAC Name: N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide
• SMILES: CC(C(=O)N(C)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1
• InChI: InChI=1S/C30H36Cl2FN3O2/c1-19(21-5-8-24(33)9-6-21)29(37)34(2)28-18-36(17-25(28)23-7-10-26(31)27(32)15-23)30(38)22-11-13-35(14-12-22)16-20-3-4-20/h5-10,15,19-20,22,25,28H,3-4,11-14,16-18H2,1-2H3/t19?,25-,28+/m1/s1
• InChIKey: RVISHCGIFAJQLM-NXJMBUBCSA-N
• XLogP: 5.81
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.54
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide?

The IUPAC name of N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide (CID 58009170) is N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide.

What is the SMILES notation for N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide?

The canonical SMILES for N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide is CC(C(=O)N(C)[C@H]1CN(C(=O)C2CCN(CC3CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1.

What is the InChIKey of N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide?

The InChIKey is RVISHCGIFAJQLM-NXJMBUBCSA-N. The full InChI is InChI=1S/C30H36Cl2FN3O2/c1-19(21-5-8-24(33)9-6-21)29(37)34(2)28-18-36(17-25(28)23-7-10-26(31)27(32)15-23)30(38)22-11-13-35(14-12-22)16-20-3-4-20/h5-10,15,19-20,22,25,28H,3-4,11-14,16-18H2,1-2H3/t19?,25-,28+/m1/s1.

What are the key properties of N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide?

N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide has a molecular weight of 560.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,4S)-1-[1-(cyclopropylmethyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-2-(4-fluorophenyl)-N-methylpropanamide is sourced from PubChem (CID 58009170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).