cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide

C23H24Cl2N2O2 — CID 96535343

IUPACcis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c24-20-7-6-17(11-21(20)25)18-12-19(18)23(29)26-13-16-10-22(28)27(14-16)9-8-15-4-2-1-3-5-15/h1-7,11,16,18-19H,8-10,12-14H2,(H,26,29)/t16-,18+,19+/m0/s1
InChIKeyACYLIDPODNCMBJ-QXAKKESOSA-N
MW431.36 g/mol
LogP4.30
Rot. Bonds7

About cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide

cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide (PubChem CID 96535343) has the molecular formula C23H24Cl2N2O2 and a molecular weight of 431.36 g/mol. Its IUPAC name is cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
PubChem CID96535343
Molecular FormulaC23H24Cl2N2O2
Molecular Weight431.36 g/mol
Exact Mass430.12
IUPAC Namecis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide
SMILESO=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C23H24Cl2N2O2/c24-20-7-6-17(11-21(20)25)18-12-19(18)23(29)26-13-16-10-22(28)27(14-16)9-8-15-4-2-1-3-5-15/h1-7,11,16,18-19H,8-10,12-14H2,(H,26,29)/t16-,18+,19+/m0/s1
InChIKeyACYLIDPODNCMBJ-QXAKKESOSA-N
XLogP4.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide (CID 96535343) is cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide is O=C(NC[C@@H]1CC(=O)N(CCc2ccccc2)C1)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
The InChIKey is ACYLIDPODNCMBJ-QXAKKESOSA-N. The full InChI is InChI=1S/C23H24Cl2N2O2/c24-20-7-6-17(11-21(20)25)18-12-19(18)23(29)26-13-16-10-22(28)27(14-16)9-8-15-4-2-1-3-5-15/h1-7,11,16,18-19H,8-10,12-14H2,(H,26,29)/t16-,18+,19+/m0/s1.
What are the key properties of cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide has a molecular weight of 431.36 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-(3,4-dichlorophenyl)-N-[[(3S)-5-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 96535343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).