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

C30H30Cl2F2N4O3 — CID 53247609

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

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (PubChem CID 53247609) has the molecular formula C30H30Cl2F2N4O3 and a molecular weight of 603.50 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• PubChem CID: 53247609
• Molecular Formula: C30H30Cl2F2N4O3
• Molecular Weight: 603.50 g/mol
• Exact Mass: 602.17
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate
• SMILES: CCN([C@@H]1CN(C[C@H]1C2=CC(=C(C=C2)Cl)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)F)C(=O)OC5=CC=C(C=C5)F
• InChI: InChI=1S/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-4-21(33)5-8-23)27-18-37(17-24(27)20-3-9-25(31)26(32)15-20)29(39)19-11-13-36(14-12-19)28-10-6-22(34)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1
• InChIKey: ROTLGWASYOTRNJ-RPLLCQBOSA-N
• XLogP: 6.10
• TPSA: 66.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: 890

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.50
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate (CID 53247609) is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is CCN([C@@H]1CN(C[C@H]1C2=CC(=C(C=C2)Cl)Cl)C(=O)C3CCN(CC3)C4=NC=C(C=C4)F)C(=O)OC5=CC=C(C=C5)F.

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

The InChIKey is ROTLGWASYOTRNJ-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H30Cl2F2N4O3/c1-2-38(30(40)41-23-7-4-21(33)5-8-23)27-18-37(17-24(27)20-3-9-25(31)26(32)15-20)29(39)19-11-13-36(14-12-19)28-10-6-22(34)16-35-28/h3-10,15-16,19,24,27H,2,11-14,17-18H2,1H3/t24-,27+/m0/s1.

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

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate has a molecular weight of 603.50 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-1-[1-(5-fluoro-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-ethylcarbamate is sourced from PubChem (CID 53247609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).