1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C25H27Cl4N3O2 — CID 70865936

IUPAC1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCN1CCC(N(C)C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C25H27Cl4N3O2/c1-31-10-7-18(14-31)32(2)23(33)22(11-15-3-4-16(26)12-20(15)28)30-24(34)25(8-9-25)19-6-5-17(27)13-21(19)29/h3-6,12-13,18,22H,7-11,14H2,1-2H3,(H,30,34)/t18?,22-/m0/s1
InChIKeyLRZREVQQYKFPAC-YSYXNDDBSA-N
MW543.32 g/mol
LogP5.22
Rot. Bonds7

About 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 70865936) has the molecular formula C25H27Cl4N3O2 and a molecular weight of 543.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
PubChem CID70865936
Molecular FormulaC25H27Cl4N3O2
Molecular Weight543.32 g/mol
Exact Mass541.09
IUPAC Name1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCN1CCC(N(C)C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C1
InChIInChI=1S/C25H27Cl4N3O2/c1-31-10-7-18(14-31)32(2)23(33)22(11-15-3-4-16(26)12-20(15)28)30-24(34)25(8-9-25)19-6-5-17(27)13-21(19)29/h3-6,12-13,18,22H,7-11,14H2,1-2H3,(H,30,34)/t18?,22-/m0/s1
InChIKeyLRZREVQQYKFPAC-YSYXNDDBSA-N
XLogP5.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 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) is 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is CN1CCC(N(C)C(=O)[C@H](Cc2ccc(Cl)cc2Cl)NC(=O)C2(c3ccc(Cl)cc3Cl)CC2)C1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is LRZREVQQYKFPAC-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H27Cl4N3O2/c1-31-10-7-18(14-31)32(2)23(33)22(11-15-3-4-16(26)12-20(15)28)30-24(34)25(8-9-25)19-6-5-17(27)13-21(19)29/h3-6,12-13,18,22H,7-11,14H2,1-2H3,(H,30,34)/t18?,22-/m0/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-(2,4-dichlorophenyl)-N-[(2S)-3-(2,4-dichlorophenyl)-1-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 543.32 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 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-[methyl-(1-methylpyrrolidin-3-yl)amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 70865936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).