(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

C29H32BrFN2O3 — CID 100567449

IUPAC(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C29H32BrFN2O3/c1-2-25(29(35)32-23-9-4-3-5-10-23)33(18-20-12-15-22(31)16-13-20)27(34)19-36-26-17-14-21-8-6-7-11-24(21)28(26)30/h6-8,11-17,23,25H,2-5,9-10,18-19H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyDXGYIXNKCYZFMZ-RUZDIDTESA-N
MW555.49 g/mol
LogP6.38
Rot. Bonds9

About (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100567449) has the molecular formula C29H32BrFN2O3 and a molecular weight of 555.49 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100567449
Molecular FormulaC29H32BrFN2O3
Molecular Weight555.49 g/mol
Exact Mass554.16
IUPAC Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C29H32BrFN2O3/c1-2-25(29(35)32-23-9-4-3-5-10-23)33(18-20-12-15-22(31)16-13-20)27(34)19-36-26-17-14-21-8-6-7-11-24(21)28(26)30/h6-8,11-17,23,25H,2-5,9-10,18-19H2,1H3,(H,32,35)/t25-/m1/s1
InChIKeyDXGYIXNKCYZFMZ-RUZDIDTESA-N
XLogP6.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.49
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547367
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630551
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629738
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249082
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
CID 132733416
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175489
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196412
N-cyclohexyl-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]butanamide
CID 132610392
(2S)-2-[(4-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexylbutanamide
CID 100560742
N-cyclopentyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132613892
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
CID 100732269

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100567449) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is DXGYIXNKCYZFMZ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H32BrFN2O3/c1-2-25(29(35)32-23-9-4-3-5-10-23)33(18-20-12-15-22(31)16-13-20)27(34)19-36-26-17-14-21-8-6-7-11-24(21)28(26)30/h6-8,11-17,23,25H,2-5,9-10,18-19H2,1H3,(H,32,35)/t25-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 555.49 g/mol, XLogP of 6.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100567449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).