trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide

C33H39FN4O3 — CID 59111358

About trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide

trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (PubChem CID 59111358) has the molecular formula C33H39FN4O3 and a molecular weight of 558.70 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 59111358
• Molecular Formula: C33H39FN4O3
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.30
• IUPAC Name: trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide
• SMILES: CCN(CC)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cc1)c1ccccc1
• InChI: InChI=1S/C33H39FN4O3/c1-3-37(4-2)33(41)38(27-10-6-5-7-11-27)22-23-14-16-24(17-15-23)28-12-8-9-13-29(28)32(40)36-30(31(35)39)25-18-20-26(34)21-19-25/h5-7,10-11,14-21,28-30H,3-4,8-9,12-13,22H2,1-2H3,(H2,35,39)(H,36,40)/t28-,29+,30-/m0/s1
• InChIKey: UVVDPHUWBUMHIK-JBOQNHBVSA-N
• XLogP: 5.91
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide (CID 59111358) is trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is CCN(CC)C(=O)N(Cc1ccc([C@@H]2CCCC[C@H]2C(=O)N[C@H](C(N)=O)c2ccc(F)cc2)cc1)c1ccccc1.

What is the InChIKey of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

The InChIKey is UVVDPHUWBUMHIK-JBOQNHBVSA-N. The full InChI is InChI=1S/C33H39FN4O3/c1-3-37(4-2)33(41)38(27-10-6-5-7-11-27)22-23-14-16-24(17-15-23)28-12-8-9-13-29(28)32(40)36-30(31(35)39)25-18-20-26(34)21-19-25/h5-7,10-11,14-21,28-30H,3-4,8-9,12-13,22H2,1-2H3,(H2,35,39)(H,36,40)/t28-,29+,30-/m0/s1.

What are the key properties of trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide?

trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide has a molecular weight of 558.70 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,2R)-N-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-2-[4-[[N-(diethylcarbamoyl)anilino]methyl]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 59111358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).