1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C24H25Cl4N3O2 — CID 46892601

IUPAC1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIInChI=1S/C24H25Cl4N3O2/c1-14-13-31(9-8-29-14)22(32)21(10-15-2-3-16(25)11-19(15)27)30-23(33)24(6-7-24)18-5-4-17(26)12-20(18)28/h2-5,11-12,14,21,29H,6-10,13H2,1H3,(H,30,33)/t14-,21+/m1/s1
InChIKeyKOEVIKUFICKWKV-SZNDQCEHSA-N
MW529.30 g/mol
LogP4.88
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 46892601) has the molecular formula C24H25Cl4N3O2 and a molecular weight of 529.30 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
PubChem CID46892601
Molecular FormulaC24H25Cl4N3O2
Molecular Weight529.30 g/mol
Exact Mass527.07
IUPAC Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESC[C@@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1
InChIInChI=1S/C24H25Cl4N3O2/c1-14-13-31(9-8-29-14)22(32)21(10-15-2-3-16(25)11-19(15)27)30-23(33)24(6-7-24)18-5-4-17(26)12-20(18)28/h2-5,11-12,14,21,29H,6-10,13H2,1H3,(H,30,33)/t14-,21+/m1/s1
InChIKeyKOEVIKUFICKWKV-SZNDQCEHSA-N
XLogP4.88
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.30
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 53364234
(2R)-N-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]propanamide
CID 54584254
N-[(2R)-1-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 54586172
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
CID 56676958
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 56680282
(2R)-3-(4-chlorophenyl)-2-[[2-(4-chlorophenyl)acetyl]amino]-N-[4-(dimethylamino)cyclohexyl]propanamide
CID 56680283
1-(4-chlorophenyl)-N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]cyclobutane-1-carboxamide
CID 56680284
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 56680285
N-[(2R)-3-(4-chlorophenyl)-1-[[4-(dimethylamino)cyclohexyl]amino]-1-oxopropan-2-yl]-1-(4-fluorophenyl)cyclobutane-1-carboxamide
CID 56683606
(R)-N-(1-(4-(4-Chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)benzamide
CID 24758044
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 24758045
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24758047

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 46892601) is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is C[C@@H]1CN(C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)CCN1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is KOEVIKUFICKWKV-SZNDQCEHSA-N. The full InChI is InChI=1S/C24H25Cl4N3O2/c1-14-13-31(9-8-29-14)22(32)21(10-15-2-3-16(25)11-19(15)27)30-23(33)24(6-7-24)18-5-4-17(26)12-20(18)28/h2-5,11-12,14,21,29H,6-10,13H2,1H3,(H,30,33)/t14-,21+/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 529.30 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[(3R)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 46892601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).