trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide

C28H31FN2O — CID 118727623

IUPACtrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31FN2O/c1-3-19(2)27(30)18-31(24-14-12-21(13-15-24)20-8-5-4-6-9-20)28(32)26-17-25(26)22-10-7-11-23(29)16-22/h4-16,19,25-27H,3,17-18,30H2,1-2H3/t19-,25-,26+,27+/m0/s1
InChIKeyOCFPTBVYTDQMEX-NEEDMVDMSA-N
MW430.57 g/mol
LogP6.00
Rot. Bonds8

About trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (PubChem CID 118727623) has the molecular formula C28H31FN2O and a molecular weight of 430.57 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
PubChem CID118727623
Molecular FormulaC28H31FN2O
Molecular Weight430.57 g/mol
Exact Mass430.24
IUPAC Nametrans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide
SMILESCC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H31FN2O/c1-3-19(2)27(30)18-31(24-14-12-21(13-15-24)20-8-5-4-6-9-20)28(32)26-17-25(26)22-10-7-11-23(29)16-22/h4-16,19,25-27H,3,17-18,30H2,1-2H3/t19-,25-,26+,27+/m0/s1
InChIKeyOCFPTBVYTDQMEX-NEEDMVDMSA-N
XLogP6.00
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-aminophenyl)phenyl]-2-phenylcyclopropane-1-carboxamide
CID 118727687
trans-(1R,2R)-N-[(2S,3S)-2-acetamido-3-methylpentyl]-2-phenyl-N-(4-phenylphenyl)cyclopropane-1-carboxamide
CID 118730166
trans-(1S,2S)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(6-fluoro-2-pyridinyl)-N-[4-(4-propan-2-yloxyphenyl)phenyl]cyclopropane-1-carboxamide
CID 51348815
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-prop-1-ynylphenyl)phenyl]-2-pyridin-2-ylcyclopropane-1-carboxamide
CID 51348952
N-[(2S,3S)-2-amino-3-methylpentyl]-N-[4-(4-propylphenyl)phenyl]-2-pyrazin-2-ylcyclopropane-1-carboxamide
CID 51349220
cis-(1S,2R)-N-[(2R)-2-cyclopropyl-2-hydroxyethyl]-2-(3-fluorophenyl)-N-methylcyclopropane-1-carboxamide
CID 124738810
trans-(1S,2S)-N-[(2S)-butan-2-yl]-N-[(2R)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 98329771
cis-(1R,2S)-N,N-bis[(2S)-butan-2-yl]-2-phenylcyclopropane-1-carboxamide
CID 40584792
2-(3-fluorophenyl)-N-(2-methylpentan-2-yl)cyclopropane-1-carboxamide
CID 71881321
trans-(1S,2S)-2-(4-fluorophenyl)-N-methyl-N-[(4-phenylphenyl)methyl]cyclopropane-1-carboxamide
CID 97061376
cis-(1R,2S)-2-(3-fluorophenyl)-N-methyl-N-[2-[(6-methyl-2-pyridinyl)amino]-2-oxoethyl]cyclopropane-1-carboxamide
CID 95307181
[2-(3-fluorophenyl)cyclopropyl]-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 110023626

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide (CID 118727623) is trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide is CC[C@H](C)[C@H](N)CN(C(=O)[C@@H]1C[C@H]1c1cccc(F)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
The InChIKey is OCFPTBVYTDQMEX-NEEDMVDMSA-N. The full InChI is InChI=1S/C28H31FN2O/c1-3-19(2)27(30)18-31(24-14-12-21(13-15-24)20-8-5-4-6-9-20)28(32)26-17-25(26)22-10-7-11-23(29)16-22/h4-16,19,25-27H,3,17-18,30H2,1-2H3/t19-,25-,26+,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide has a molecular weight of 430.57 g/mol, XLogP of 6.00, 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,3S)-2-amino-3-methylpentyl]-2-(3-fluorophenyl)-N-(4-phenylphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 118727623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).