(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

C30H30Cl2FN5O4 — CID 53244731

About (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 53244731) has the molecular formula C30H30Cl2FN5O4 and a molecular weight of 614.51 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 53244731
• Molecular Formula: C30H30Cl2FN5O4
• Molecular Weight: 614.51 g/mol
• Exact Mass: 613.17
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H30Cl2FN5O4/c1-36(30(41)42-22-6-4-21(33)5-7-22)26-17-38(16-23(26)19-2-8-24(31)25(32)14-19)29(40)18-10-12-37(13-11-18)27-9-3-20(15-35-27)28(34)39/h2-9,14-15,18,23,26H,10-13,16-17H2,1H3,(H2,34,39)/t23-,26+/m0/s1
• InChIKey: FHZLPKQJBQUWTG-JYFHCDHNSA-N
• XLogP: 4.97
• TPSA: 109.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.51
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 53244731) is (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate.

What is the SMILES notation for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@@H]1CN(C(=O)C2CCN(c3ccc(C(N)=O)cn3)CC2)C[C@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

The InChIKey is FHZLPKQJBQUWTG-JYFHCDHNSA-N. The full InChI is InChI=1S/C30H30Cl2FN5O4/c1-36(30(41)42-22-6-4-21(33)5-7-22)26-17-38(16-23(26)19-2-8-24(31)25(32)14-19)29(40)18-10-12-37(13-11-18)27-9-3-20(15-35-27)28(34)39/h2-9,14-15,18,23,26H,10-13,16-17H2,1H3,(H2,34,39)/t23-,26+/m0/s1.

What are the key properties of (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate?

(4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 614.51 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-1-[1-(5-carbamoyl-2-pyridinyl)piperidine-4-carbonyl]-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 53244731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).