(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

C22H22Cl2N4O2 — CID 15950215

IUPAC(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22Cl2N4O2/c23-15-8-7-14(12-16(15)24)13-25-22(30)19-6-3-11-28(19)21(29)10-9-20-26-17-4-1-2-5-18(17)27-20/h1-2,4-5,7-8,12,19H,3,6,9-11,13H2,(H,25,30)(H,26,27)/t19-/m0/s1
InChIKeyVYFNDLUNTVISHK-IBGZPJMESA-N
MW445.35 g/mol
LogP4.11
Rot. Bonds6

About (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide

(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 15950215) has the molecular formula C22H22Cl2N4O2 and a molecular weight of 445.35 g/mol. Its IUPAC name is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID15950215
Molecular FormulaC22H22Cl2N4O2
Molecular Weight445.35 g/mol
Exact Mass444.11
IUPAC Name(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H22Cl2N4O2/c23-15-8-7-14(12-16(15)24)13-25-22(30)19-6-3-11-28(19)21(29)10-9-20-26-17-4-1-2-5-18(17)27-20/h1-2,4-5,7-8,12,19H,3,6,9-11,13H2,(H,25,30)(H,26,27)/t19-/m0/s1
InChIKeyVYFNDLUNTVISHK-IBGZPJMESA-N
XLogP4.11
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.35
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(3,4-dichlorophenyl)methyl]urea
CID 59018321
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-(2-benzoylphenyl)pyrrolidine-2-carboxamide
CID 15949789
N-[2-(1H-benzimidazol-2-yl)ethyl]-1-(cyclohexanecarbonyl)pyrrolidine-2-carboxamide
CID 71893595
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one
CID 25356275
1-(adamantane-1-carbonyl)-N-(1H-benzimidazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 112791080
(2S)-1-[3-(3,4-dichlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119365191
1-[(2S)-2-(1H-benzimidazole-2-carbonyl)pyrrolidin-1-yl]-3-(4-phenylphenyl)propan-1-one
CID 52949672
3-[1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137208112
3-(1H-benzimidazol-2-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 18145539
3-(1H-benzimidazol-2-yl)-1-[(2R)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956598
3-(1H-benzimidazol-2-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99956601
N-[(3,4-dihydroxyphenyl)methyl]-1-(2-phenylacetyl)pyrrolidine-2-carboxamide
CID 136521380

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide (CID 15950215) is (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1.
What is the InChIKey of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is VYFNDLUNTVISHK-IBGZPJMESA-N. The full InChI is InChI=1S/C22H22Cl2N4O2/c23-15-8-7-14(12-16(15)24)13-25-22(30)19-6-3-11-28(19)21(29)10-9-20-26-17-4-1-2-5-18(17)27-20/h1-2,4-5,7-8,12,19H,3,6,9-11,13H2,(H,25,30)(H,26,27)/t19-/m0/s1.
What are the key properties of (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide?
(2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 445.35 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-(1H-benzimidazol-2-yl)propanoyl]-N-[(3,4-dichlorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15950215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).