(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

C30H32BrFN2O2 — CID 100641019

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C30H32BrFN2O2/c31-25-15-11-24(12-16-25)21-34(29(35)20-23-13-17-26(32)18-14-23)28(19-22-7-3-1-4-8-22)30(36)33-27-9-5-2-6-10-27/h1,3-4,7-8,11-18,27-28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyNVZXKWLEDPSYJN-MUUNZHRXSA-N
MW551.50 g/mol
LogP6.22
Rot. Bonds9

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100641019) has the molecular formula C30H32BrFN2O2 and a molecular weight of 551.50 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100641019
Molecular FormulaC30H32BrFN2O2
Molecular Weight551.50 g/mol
Exact Mass550.16
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESO=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(F)cc1
InChIInChI=1S/C30H32BrFN2O2/c31-25-15-11-24(12-16-25)21-34(29(35)20-23-13-17-26(32)18-14-23)28(19-22-7-3-1-4-8-22)30(36)33-27-9-5-2-6-10-27/h1,3-4,7-8,11-18,27-28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m1/s1
InChIKeyNVZXKWLEDPSYJN-MUUNZHRXSA-N
XLogP6.22
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100613191
(2R)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]-3-phenylpropanamide
CID 100513883
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606028
2-[(4-bromophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253402
N-cyclohexyl-2-[[2-(2-fluorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252797
(2S)-N-cyclopentyl-2-[[2-(4-fluorophenyl)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100513550
(2S)-N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenylpropanamide
CID 100518501
(2S)-N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenylacetyl)amino]butanamide
CID 100562670
2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249636
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092939
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100515370
(2R)-2-[[2-(4-chlorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100603817

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100641019) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is O=C(NC1CCCCC1)[C@@H](Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)Cc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is NVZXKWLEDPSYJN-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32BrFN2O2/c31-25-15-11-24(12-16-25)21-34(29(35)20-23-13-17-26(32)18-14-23)28(19-22-7-3-1-4-8-22)30(36)33-27-9-5-2-6-10-27/h1,3-4,7-8,11-18,27-28H,2,5-6,9-10,19-21H2,(H,33,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 551.50 g/mol, XLogP of 6.22, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100641019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).