trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

C28H31ClN2O — CID 118727668

IUPACtrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClN2O/c1-19(2)16-24(30)18-31(28(32)27-17-26(27)22-6-4-3-5-7-22)25-14-10-21(11-15-25)20-8-12-23(29)13-9-20/h3-15,19,24,26-27H,16-18,30H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyXFWXZLSXWLHJNT-DOEKTCAHSA-N
MW447.02 g/mol
LogP6.52
Rot. Bonds8

About trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 118727668) has the molecular formula C28H31ClN2O and a molecular weight of 447.02 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID118727668
Molecular FormulaC28H31ClN2O
Molecular Weight447.02 g/mol
Exact Mass446.21
IUPAC Nametrans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H31ClN2O/c1-19(2)16-24(30)18-31(28(32)27-17-26(27)22-6-4-3-5-7-22)25-14-10-21(11-15-25)20-8-12-23(29)13-9-20/h3-15,19,24,26-27H,16-18,30H2,1-2H3/t24-,26-,27+/m0/s1
InChIKeyXFWXZLSXWLHJNT-DOEKTCAHSA-N
XLogP6.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.02
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide (CID 118727668) is trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is CC(C)C[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is XFWXZLSXWLHJNT-DOEKTCAHSA-N. The full InChI is InChI=1S/C28H31ClN2O/c1-19(2)16-24(30)18-31(28(32)27-17-26(27)22-6-4-3-5-7-22)25-14-10-21(11-15-25)20-8-12-23(29)13-9-20/h3-15,19,24,26-27H,16-18,30H2,1-2H3/t24-,26-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 447.02 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-2-amino-4-methylpentyl]-N-[4-(4-chlorophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 118727668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).