methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

C37H51FN4O4S — CID 162481564

About methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (PubChem CID 162481564) has the molecular formula C37H51FN4O4S and a molecular weight of 666.90 g/mol. Its IUPAC name is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• PubChem CID: 162481564
• Molecular Formula: C37H51FN4O4S
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.36
• IUPAC Name: methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate
• SMILES: COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(C2CCN(c3ccc(S(=O)(=O)C4CC4)cc3)CC2)CC1
• InChI: InChI=1S/C37H51FN4O4S/c1-46-36(43)39-35-8-3-7-34(35)37(26-40-19-4-20-40,28-5-2-6-29(38)25-28)27-15-21-41(22-16-27)31-17-23-42(24-18-31)30-9-11-32(12-10-30)47(44,45)33-13-14-33/h2,5-6,9-12,25,27,31,33-35H,3-4,7-8,13-24,26H2,1H3,(H,39,43)/t34-,35-,37-/m0/s1
• InChIKey: JTIVVFABVMDQDV-IWQNTTPNSA-N
• XLogP: 5.61
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The IUPAC name of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate (CID 162481564) is methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate.

What is the SMILES notation for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The canonical SMILES for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is COC(=O)N[C@H]1CCC[C@@H]1[C@](CN1CCC1)(c1cccc(F)c1)C1CCN(C2CCN(c3ccc(S(=O)(=O)C4CC4)cc3)CC2)CC1.

What is the InChIKey of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

The InChIKey is JTIVVFABVMDQDV-IWQNTTPNSA-N. The full InChI is InChI=1S/C37H51FN4O4S/c1-46-36(43)39-35-8-3-7-34(35)37(26-40-19-4-20-40,28-5-2-6-29(38)25-28)27-15-21-41(22-16-27)31-17-23-42(24-18-31)30-9-11-32(12-10-30)47(44,45)33-13-14-33/h2,5-6,9-12,25,27,31,33-35H,3-4,7-8,13-24,26H2,1H3,(H,39,43)/t34-,35-,37-/m0/s1.

What are the key properties of methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate?

methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate has a molecular weight of 666.90 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S,2R)-2-[(1S)-2-(azetidin-1-yl)-1-[1-[1-(4-cyclopropylsulfonylphenyl)piperidin-4-yl]piperidin-4-yl]-1-(3-fluorophenyl)ethyl]cyclopentyl]carbamate is sourced from PubChem (CID 162481564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).