N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C25H26Cl2F3N3O3 — CID 162587570

IUPACN-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCNCC1)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26Cl2F3N3O3/c26-17-4-1-15(20(27)14-17)13-21(22(34)32-18-7-11-31-12-8-18)33-23(35)24(9-10-24)16-2-5-19(6-3-16)36-25(28,29)30/h1-6,14,18,21,31H,7-13H2,(H,32,34)(H,33,35)/t21-/m0/s1
InChIKeyJHXJVJIDECTHLD-NRFANRHFSA-N
MW544.40 g/mol
LogP4.52
Rot. Bonds8

About N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 162587570) has the molecular formula C25H26Cl2F3N3O3 and a molecular weight of 544.40 g/mol. Its IUPAC name is N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID162587570
Molecular FormulaC25H26Cl2F3N3O3
Molecular Weight544.40 g/mol
Exact Mass543.13
IUPAC NameN-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESO=C(NC1CCNCC1)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C25H26Cl2F3N3O3/c26-17-4-1-15(20(27)14-17)13-21(22(34)32-18-7-11-31-12-8-18)33-23(35)24(9-10-24)16-2-5-19(6-3-16)36-25(28,29)30/h1-6,14,18,21,31H,7-13H2,(H,32,34)(H,33,35)/t21-/m0/s1
InChIKeyJHXJVJIDECTHLD-NRFANRHFSA-N
XLogP4.52
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-oxo-1-[[(3R)-piperidin-3-yl]amino]-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 162587574
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
3-(2,4-dichlorophenyl)-2-methyl-N-piperidin-4-ylpropanamide
CID 119389948
N-[3-(2,4-dichlorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 75229363
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
1-(4-chlorophenyl)-N-pyrrolidin-3-ylcyclopropane-1-carboxamide;hydrochloride
CID 119450721
ethyl (2S)-3-(4-bromophenyl)-2-[[1-[4-(trifluoromethoxy)phenyl]cyclopropanecarbonyl]amino]propanoate
CID 91081896
N-[(2S)-1-(4-aminopiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 153279930
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-[3-(4-bromophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 91230378
1-(2,4-dichlorophenyl)-N-[3-(2,4-dichlorophenyl)-1-[1-(dimethylamino)propan-2-ylamino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 75229526
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 162587570) is N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is O=C(NC1CCNCC1)[C@H](Cc1ccc(Cl)cc1Cl)NC(=O)C1(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is JHXJVJIDECTHLD-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26Cl2F3N3O3/c26-17-4-1-15(20(27)14-17)13-21(22(34)32-18-7-11-31-12-8-18)33-23(35)24(9-10-24)16-2-5-19(6-3-16)36-25(28,29)30/h1-6,14,18,21,31H,7-13H2,(H,32,34)(H,33,35)/t21-/m0/s1.
What are the key properties of N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 544.40 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2,4-dichlorophenyl)-1-oxo-1-(piperidin-4-ylamino)propan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 162587570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).