N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide

C33H40ClN3O2 — CID 5210627

IUPACN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C33H40ClN3O2/c1-24(2)36(33(39)30-20-29(30)25-12-5-3-6-13-25)23-32(38)37(27-15-7-4-8-16-27)22-28-17-11-19-35(28)21-26-14-9-10-18-31(26)34/h3,5-6,9-14,17-19,24,27,29-30H,4,7-8,15-16,20-23H2,1-2H3
InChIKeyYHFOVHJLKRHRKH-UHFFFAOYSA-N
MW546.16 g/mol
LogP6.89
Rot. Bonds10

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 5210627) has the molecular formula C33H40ClN3O2 and a molecular weight of 546.16 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
PubChem CID5210627
Molecular FormulaC33H40ClN3O2
Molecular Weight546.16 g/mol
Exact Mass545.28
IUPAC NameN-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CC1c1ccccc1
InChIInChI=1S/C33H40ClN3O2/c1-24(2)36(33(39)30-20-29(30)25-12-5-3-6-13-25)23-32(38)37(27-15-7-4-8-16-27)22-28-17-11-19-35(28)21-26-14-9-10-18-31(26)34/h3,5-6,9-14,17-19,24,27,29-30H,4,7-8,15-16,20-23H2,1-2H3
InChIKeyYHFOVHJLKRHRKH-UHFFFAOYSA-N
XLogP6.89
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.16
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-propan-2-ylcyclobutanecarboxamide
CID 1198569
2-[benzylcarbamoyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 3523130
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
CID 4307810
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-ethyl-N-propan-2-ylbenzamide
CID 4261935
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]pentanamide
CID 3970060
N-butan-2-yl-N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]decanamide
CID 42664024
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 810247
2-[benzenesulfonyl(butan-2-yl)amino]-N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylacetamide
CID 4217557
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-methyl-N-propylpropanamide
CID 3951622
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexylhexanamide
CID 5176645
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-3-cyclopentylpropanamide
CID 4010761
N-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-cyclohexyl-2-[(2-methoxyacetyl)-(2-methylpropyl)amino]acetamide
CID 4316990

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?
The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide (CID 5210627) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)C1CC1c1ccccc1.
What is the InChIKey of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is YHFOVHJLKRHRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O2/c1-24(2)36(33(39)30-20-29(30)25-12-5-3-6-13-25)23-32(38)37(27-15-7-4-8-16-27)22-28-17-11-19-35(28)21-26-14-9-10-18-31(26)34/h3,5-6,9-14,17-19,24,27,29-30H,4,7-8,15-16,20-23H2,1-2H3.
What are the key properties of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide?
N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 546.16 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 5210627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).