2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide

C31H39ClF3N3O4 — CID 134437299

About 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide

2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide (PubChem CID 134437299) has the molecular formula C31H39ClF3N3O4 and a molecular weight of 610.12 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• PubChem CID: 134437299
• Molecular Formula: C31H39ClF3N3O4
• Molecular Weight: 610.12 g/mol
• Exact Mass: 609.26
• IUPAC Name: 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide
• SMILES: COc1cccc([C@@](O)(C(=O)NCC[C@H]2CCC23CCN(c2ccc(C(=O)N(C)C(C)C)c(Cl)c2)CC3)C(F)(F)F)c1
• InChI: InChI=1S/C31H39ClF3N3O4/c1-20(2)37(3)27(39)25-9-8-23(19-26(25)32)38-16-13-29(14-17-38)12-10-21(29)11-15-36-28(40)30(41,31(33,34)35)22-6-5-7-24(18-22)42-4/h5-9,18-21,41H,10-17H2,1-4H3,(H,36,40)/t21-,30-/m1/s1
• InChIKey: XSXWJAPMZUSJQY-IIMAJNMQSA-N
• XLogP: 5.78
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.12
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The IUPAC name of 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide (CID 134437299) is 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide.

What is the SMILES notation for 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The canonical SMILES for 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide is COc1cccc([C@@](O)(C(=O)NCC[C@H]2CCC23CCN(c2ccc(C(=O)N(C)C(C)C)c(Cl)c2)CC3)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

The InChIKey is XSXWJAPMZUSJQY-IIMAJNMQSA-N. The full InChI is InChI=1S/C31H39ClF3N3O4/c1-20(2)37(3)27(39)25-9-8-23(19-26(25)32)38-16-13-29(14-17-38)12-10-21(29)11-15-36-28(40)30(41,31(33,34)35)22-6-5-7-24(18-22)42-4/h5-9,18-21,41H,10-17H2,1-4H3,(H,36,40)/t21-,30-/m1/s1.

What are the key properties of 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide?

2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide has a molecular weight of 610.12 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-N-propan-2-yl-4-[(3R)-3-[2-[[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]amino]ethyl]-7-azaspiro[3.5]nonan-7-yl]benzamide is sourced from PubChem (CID 134437299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).