N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide

C25H25Cl2F4N3O2 — CID 87562672

About N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide

N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide (PubChem CID 87562672) has the molecular formula C25H25Cl2F4N3O2 and a molecular weight of 546.39 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide
• PubChem CID: 87562672
• Molecular Formula: C25H25Cl2F4N3O2
• Molecular Weight: 546.39 g/mol
• Exact Mass: 545.13
• IUPAC Name: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide
• SMILES: NC(=O)[C@H](Cc1ccc(Cl)cc1Cl)N(C(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1)[C@@H]1CCCNC1
• InChI: InChI=1S/C25H25Cl2F4N3O2/c26-16-5-3-14(19(27)12-16)10-21(22(32)35)34(17-2-1-9-33-13-17)23(36)24(7-8-24)18-6-4-15(11-20(18)28)25(29,30)31/h3-6,11-12,17,21,33H,1-2,7-10,13H2,(H2,32,35)/t17-,21+/m1/s1
• InChIKey: UHFSCEBOIVSYEP-UTKZUKDTSA-N
• XLogP: 4.86
• TPSA: 75.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.39
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide (CID 87562672) is N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide is NC(=O)[C@H](Cc1ccc(Cl)cc1Cl)N(C(=O)C1(c2ccc(C(F)(F)F)cc2F)CC1)[C@@H]1CCCNC1.

What is the InChIKey of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide?

The InChIKey is UHFSCEBOIVSYEP-UTKZUKDTSA-N. The full InChI is InChI=1S/C25H25Cl2F4N3O2/c26-16-5-3-14(19(27)12-16)10-21(22(32)35)34(17-2-1-9-33-13-17)23(36)24(7-8-24)18-6-4-15(11-20(18)28)25(29,30)31/h3-6,11-12,17,21,33H,1-2,7-10,13H2,(H2,32,35)/t17-,21+/m1/s1.

What are the key properties of N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide?

N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide has a molecular weight of 546.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-amino-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-piperidin-3-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 87562672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).