trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

C28H31NO — CID 118730163

IUPACtrans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO/c1-21(2)10-9-19-29(28(30)27-20-26(27)24-13-7-4-8-14-24)25-17-15-23(16-18-25)22-11-5-3-6-12-22/h3-8,11-18,21,26-27H,9-10,19-20H2,1-2H3/t26-,27+/m0/s1
InChIKeyULIMMHZXSYKOCE-RRPNLBNLSA-N
MW397.56 g/mol
LogP6.93
Rot. Bonds8

About trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118730163) has the molecular formula C28H31NO and a molecular weight of 397.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118730163
Molecular FormulaC28H31NO
Molecular Weight397.56 g/mol
Exact Mass397.24
IUPAC Nametrans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC(C)CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31NO/c1-21(2)10-9-19-29(28(30)27-20-26(27)24-13-7-4-8-14-24)25-17-15-23(16-18-25)22-11-5-3-6-12-22/h3-8,11-18,21,26-27H,9-10,19-20H2,1-2H3/t26-,27+/m0/s1
InChIKeyULIMMHZXSYKOCE-RRPNLBNLSA-N
XLogP6.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118730163) is trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is CC(C)CCCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is ULIMMHZXSYKOCE-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H31NO/c1-21(2)10-9-19-29(28(30)27-20-26(27)24-13-7-4-8-14-24)25-17-15-23(16-18-25)22-11-5-3-6-12-22/h3-8,11-18,21,26-27H,9-10,19-20H2,1-2H3/t26-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 397.56 g/mol, XLogP of 6.93, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(4-methylpentyl)-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118730163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).