N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C27H29Cl2F6N3O3S — CID 87764224

About N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87764224) has the molecular formula C27H29Cl2F6N3O3S and a molecular weight of 660.51 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 87764224
• Molecular Formula: C27H29Cl2F6N3O3S
• Molecular Weight: 660.51 g/mol
• Exact Mass: 659.12
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
• SMILES: CN(C[C@@H](CCN1CCC1N1CCOCC1SO)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H29Cl2F6N3O3S/c1-36(25(39)18-10-19(26(30,31)32)13-20(11-18)27(33,34)35)14-17(16-2-3-21(28)22(29)12-16)4-6-37-7-5-23(37)38-8-9-41-15-24(38)42-40/h2-3,10-13,17,23-24,40H,4-9,14-15H2,1H3/t17-,23?,24?/m1/s1
• InChIKey: AROBOZQCKYEZAA-ZPSAWSNLSA-N
• XLogP: 7.17
• TPSA: 56.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.51
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 87764224) is N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(C[C@@H](CCN1CCC1N1CCOCC1SO)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is AROBOZQCKYEZAA-ZPSAWSNLSA-N. The full InChI is InChI=1S/C27H29Cl2F6N3O3S/c1-36(25(39)18-10-19(26(30,31)32)13-20(11-18)27(33,34)35)14-17(16-2-3-21(28)22(29)12-16)4-6-37-7-5-23(37)38-8-9-41-15-24(38)42-40/h2-3,10-13,17,23-24,40H,4-9,14-15H2,1H3/t17-,23?,24?/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?

N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 660.51 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-[2-(3-hydroxysulfanylmorpholin-4-yl)azetidin-1-yl]butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87764224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).