1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene

C31H37Cl2F5N4O2S — CID 166084983

About 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene

1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene (PubChem CID 166084983) has the molecular formula C31H37Cl2F5N4O2S and a molecular weight of 695.63 g/mol. Its IUPAC name is 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene.

Molecular Properties

• Compound Name: 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene
• PubChem CID: 166084983
• Molecular Formula: C31H37Cl2F5N4O2S
• Molecular Weight: 695.63 g/mol
• Exact Mass: 694.19
• IUPAC Name: 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene
• SMILES: Cc1cccc(Cl)c1.O=C(c1ccc(NC2CN(C3CCN(C(=O)C(S)CC(F)(F)F)CC3)C2)cc1Cl)N1CCC(F)(F)CC1
• InChI: InChI=1S/C24H30ClF5N4O2S.C7H7Cl/c25-19-11-15(1-2-18(19)21(35)33-9-5-23(26,27)6-10-33)31-16-13-34(14-16)17-3-7-32(8-4-17)22(36)20(37)12-24(28,29)30;1-6-3-2-4-7(8)5-6/h1-2,11,16-17,20,31,37H,3-10,12-14H2;2-5H,1H3
• InChIKey: XGHNTRIAMMOEOG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 55.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.63
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene?

The IUPAC name of 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene (CID 166084983) is 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene.

What is the SMILES notation for 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene?

The canonical SMILES for 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene is Cc1cccc(Cl)c1.O=C(c1ccc(NC2CN(C3CCN(C(=O)C(S)CC(F)(F)F)CC3)C2)cc1Cl)N1CCC(F)(F)CC1.

What is the InChIKey of 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene?

The InChIKey is XGHNTRIAMMOEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF5N4O2S.C7H7Cl/c25-19-11-15(1-2-18(19)21(35)33-9-5-23(26,27)6-10-33)31-16-13-34(14-16)17-3-7-32(8-4-17)22(36)20(37)12-24(28,29)30;1-6-3-2-4-7(8)5-6/h1-2,11,16-17,20,31,37H,3-10,12-14H2;2-5H,1H3.

What are the key properties of 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene?

1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene has a molecular weight of 695.63 g/mol, XLogP of 7.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-chloro-4-(4,4-difluoropiperidine-1-carbonyl)anilino]azetidin-1-yl]piperidin-1-yl]-4,4,4-trifluoro-2-sulfanylbutan-1-one;1-chloro-3-methylbenzene is sourced from PubChem (CID 166084983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).