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

C25H25Cl2F4N3O2 — CID 153279919

IUPACN-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESNC1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)CC1
InChIInChI=1S/C25H25Cl2F4N3O2/c26-16-3-1-14(19(27)13-16)11-21(22(35)34-9-5-17(32)6-10-34)33-23(36)24(7-8-24)18-4-2-15(12-20(18)28)25(29,30)31/h1-4,12-13,17,21H,5-11,32H2,(H,33,36)/t21-/m0/s1
InChIKeySUABOMSHXPRFJN-NRFANRHFSA-N
MW546.39 g/mol
LogP4.86
Rot. Bonds6

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

N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 153279919) has the molecular formula C25H25Cl2F4N3O2 and a molecular weight of 546.39 g/mol. Its IUPAC name is N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
PubChem CID153279919
Molecular FormulaC25H25Cl2F4N3O2
Molecular Weight546.39 g/mol
Exact Mass545.13
IUPAC NameN-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
SMILESNC1CCN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(C(F)(F)F)cc3F)CC2)CC1
InChIInChI=1S/C25H25Cl2F4N3O2/c26-16-3-1-14(19(27)13-16)11-21(22(35)34-9-5-17(32)6-10-34)33-23(36)24(7-8-24)18-4-2-15(12-20(18)28)25(29,30)31/h1-4,12-13,17,21H,5-11,32H2,(H,33,36)/t21-/m0/s1
InChIKeySUABOMSHXPRFJN-NRFANRHFSA-N
XLogP4.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.39
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
N-[1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 146256797
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
N-[3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 75229363
N-[3-(4-bromophenyl)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 76554619
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 70865936
1-(3,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 46893094
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
N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91304010
N-[3-(4-bromophenyl)-1-oxo-1-(pyrrolidin-3-ylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 91249659
N-[3-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(2,4-dichlorophenyl)cyclopropane-1-carboxamide
CID 75229212
1-(2,4-dichlorophenyl)-N-[3-(2,4-dichlorophenyl)-1-[1-(dimethylamino)propan-2-ylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 75229526

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 153279919) is N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is NC1CCN(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)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is SUABOMSHXPRFJN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25Cl2F4N3O2/c26-16-3-1-14(19(27)13-16)11-21(22(35)34-9-5-17(32)6-10-34)33-23(36)24(7-8-24)18-4-2-15(12-20(18)28)25(29,30)31/h1-4,12-13,17,21H,5-11,32H2,(H,33,36)/t21-/m0/s1.
What are the key properties of N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?
N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 546.39 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-aminopiperidin-1-yl)-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 153279919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).