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

C28H29Cl2FN4O5 — CID 67325921

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

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 67325921) has the molecular formula C28H29Cl2FN4O5 and a molecular weight of 591.47 g/mol. Its IUPAC name is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• PubChem CID: 67325921
• Molecular Formula: C28H29Cl2FN4O5
• Molecular Weight: 591.47 g/mol
• Exact Mass: 590.15
• IUPAC Name: (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
• SMILES: CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H29Cl2FN4O5/c1-34(27(39)40-19-5-3-18(31)4-6-19)28(15-32-14-20(28)17-2-7-21(29)22(30)12-17)25(37)16-8-10-35(11-9-16)26(38)23-13-24(36)33-23/h2-7,12,16,20,23,32H,8-11,13-15H2,1H3,(H,33,36)/t20-,23-,28+/m0/s1
• InChIKey: XORYALFULHMAKK-JMFZDZGDSA-N
• XLogP: 3.39
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.47
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 67325921) is (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate.

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

The canonical SMILES for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)Oc1ccc(F)cc1)[C@]1(C(=O)C2CCN(C(=O)[C@@H]3CC(=O)N3)CC2)CNC[C@H]1c1ccc(Cl)c(Cl)c1.

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

The InChIKey is XORYALFULHMAKK-JMFZDZGDSA-N. The full InChI is InChI=1S/C28H29Cl2FN4O5/c1-34(27(39)40-19-5-3-18(31)4-6-19)28(15-32-14-20(28)17-2-7-21(29)22(30)12-17)25(37)16-8-10-35(11-9-16)26(38)23-13-24(36)33-23/h2-7,12,16,20,23,32H,8-11,13-15H2,1H3,(H,33,36)/t20-,23-,28+/m0/s1.

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

(4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 591.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl) N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-[(2S)-4-oxoazetidine-2-carbonyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 67325921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).