(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide

C27H35FN2O3 — CID 100558210

IUPAC(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-19(2)21-13-15-24(16-14-21)33-18-26(31)30(17-22-9-7-8-12-25(22)28)20(3)27(32)29-23-10-5-4-6-11-23/h7-9,12-16,19-20,23H,4-6,10-11,17-18H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyRLYWVTJNAJRVSR-FQEVSTJZSA-N
MW454.59 g/mol
LogP5.19
Rot. Bonds9

About (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide

(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide (PubChem CID 100558210) has the molecular formula C27H35FN2O3 and a molecular weight of 454.59 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
PubChem CID100558210
Molecular FormulaC27H35FN2O3
Molecular Weight454.59 g/mol
Exact Mass454.26
IUPAC Name(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
SMILESCC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C27H35FN2O3/c1-19(2)21-13-15-24(16-14-21)33-18-26(31)30(17-22-9-7-8-12-25(22)28)20(3)27(32)29-23-10-5-4-6-11-23/h7-9,12-16,19-20,23H,4-6,10-11,17-18H2,1-3H3,(H,29,32)/t20-/m0/s1
InChIKeyRLYWVTJNAJRVSR-FQEVSTJZSA-N
XLogP5.19
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide
CID 133174742
(2S)-N-cyclohexyl-2-[[2-(4-fluorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100559346
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 133174912
(2R)-2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100558101
2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174937
(2R)-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100559317
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(3-methylphenoxy)acetyl]amino]propanamide
CID 133174936
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174700
2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132986920
N-cyclopentyl-2-[(2-fluorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]propanamide
CID 133198748
2-[[2-(4-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132612046

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The IUPAC name of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide (CID 100558210) is (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide.
What is the SMILES notation for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The canonical SMILES for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide is CC(C)c1ccc(OCC(=O)N(Cc2ccccc2F)[C@@H](C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
The InChIKey is RLYWVTJNAJRVSR-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35FN2O3/c1-19(2)21-13-15-24(16-14-21)33-18-26(31)30(17-22-9-7-8-12-25(22)28)20(3)27(32)29-23-10-5-4-6-11-23/h7-9,12-16,19-20,23H,4-6,10-11,17-18H2,1-3H3,(H,29,32)/t20-/m0/s1.
What are the key properties of (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide?
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide has a molecular weight of 454.59 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]propanamide is sourced from PubChem (CID 100558210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).