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

C26H27Cl2F4N3O2 — CID 89044978

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

N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 89044978) has the molecular formula C26H27Cl2F4N3O2 and a molecular weight of 560.42 g/mol. Its IUPAC name is N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 89044978
• Molecular Formula: C26H27Cl2F4N3O2
• Molecular Weight: 560.42 g/mol
• Exact Mass: 559.14
• IUPAC Name: N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: CNC1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)CC1
• InChI: InChI=1S/C26H27Cl2F4N3O2/c1-33-18-6-10-35(11-7-18)23(36)22(12-15-2-4-17(27)14-20(15)28)34-24(37)25(8-9-25)19-5-3-16(13-21(19)29)26(30,31)32/h2-5,13-14,18,22,33H,6-12H2,1H3,(H,34,37)/t22-/m0/s1
• InChIKey: FFONITLCBDBOIK-QFIPXVFZSA-N
• XLogP: 5.12
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 89044978) is N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

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

The canonical SMILES for N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is CNC1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)CC1.

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

The InChIKey is FFONITLCBDBOIK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27Cl2F4N3O2/c1-33-18-6-10-35(11-7-18)23(36)22(12-15-2-4-17(27)14-20(15)28)34-24(37)25(8-9-25)19-5-3-16(13-21(19)29)26(30,31)32/h2-5,13-14,18,22,33H,6-12H2,1H3,(H,34,37)/t22-/m0/s1.

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

N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 560.42 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(2,4-dichlorophenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89044978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).