N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

C28H27Cl2F6N3O2 — CID 46892083

About N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide

N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 46892083) has the molecular formula C28H27Cl2F6N3O2 and a molecular weight of 622.44 g/mol. Its IUPAC name is N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 46892083
• Molecular Formula: C28H27Cl2F6N3O2
• Molecular Weight: 622.44 g/mol
• Exact Mass: 621.14
• IUPAC Name: N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc(C(F)(F)F)cc1C(F)(F)F)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1
• InChI: InChI=1S/C28H27Cl2F6N3O2/c29-18-3-4-19(21(30)13-18)26(7-8-26)25(41)38-22(24(40)37-23-14-39-9-5-15(23)6-10-39)11-16-1-2-17(27(31,32)33)12-20(16)28(34,35)36/h1-4,12-13,15,22-23H,5-11,14H2,(H,37,40)(H,38,41)/t22-,23?/m0/s1
• InChIKey: OQMCPQPAIRBTHV-NQCNTLBGSA-N
• XLogP: 6.00
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.44
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide (CID 46892083) is N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NC1CN2CCC1CC2)[C@H](Cc1ccc(C(F)(F)F)cc1C(F)(F)F)NC(=O)C1(c2ccc(Cl)cc2Cl)CC1.

What is the InChIKey of N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is OQMCPQPAIRBTHV-NQCNTLBGSA-N. The full InChI is InChI=1S/C28H27Cl2F6N3O2/c29-18-3-4-19(21(30)13-18)26(7-8-26)25(41)38-22(24(40)37-23-14-39-9-5-15(23)6-10-39)11-16-1-2-17(27(31,32)33)12-20(16)28(34,35)36/h1-4,12-13,15,22-23H,5-11,14H2,(H,37,40)(H,38,41)/t22-,23?/m0/s1.

What are the key properties of N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide?

N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 622.44 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-[2,4-bis(trifluoromethyl)phenyl]-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 46892083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).