ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate

C23H26F3NO3 — CID 127042480

IUPACethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C23H26F3NO3/c1-3-7-18(22(29)30-4-2)14-16-10-12-17(13-11-16)21(28)27-15-19-8-5-6-9-20(19)23(24,25)26/h5-6,8-13,18H,3-4,7,14-15H2,1-2H3,(H,27,28)
InChIKeyPQHAVRUXNDRGCG-UHFFFAOYSA-N
MW421.46 g/mol
LogP5.16
Rot. Bonds9

About ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate

ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate (PubChem CID 127042480) has the molecular formula C23H26F3NO3 and a molecular weight of 421.46 g/mol. Its IUPAC name is ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate
PubChem CID127042480
Molecular FormulaC23H26F3NO3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Nameethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate
SMILESCCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC
InChIInChI=1S/C23H26F3NO3/c1-3-7-18(22(29)30-4-2)14-16-10-12-17(13-11-16)21(28)27-15-19-8-5-6-9-20(19)23(24,25)26/h5-6,8-13,18H,3-4,7,14-15H2,1-2H3,(H,27,28)
InChIKeyPQHAVRUXNDRGCG-UHFFFAOYSA-N
XLogP5.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

l-Phenylalanine-, N-(p-toluoyl)-, methyl ester
CID 531438
N-(1-Ethoxy-1-oxo-3-phenylpropan-2-yl)benzenecarboximidic acid
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Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
[2-Oxo-2-(2,4,6-trimethylphenyl)ethyl] 2-[(2-methylbenzoyl)amino]acetate
CID 24979552
Ethyl 2-[[4-[(2-methylphenyl)methylcarbamoyl]phenyl]methyl]butanoate
CID 127040017
4-[(E)-3-[methoxy(methyl)amino]-3-oxoprop-1-enyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 127040580
4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 127040581
ethyl (2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
CID 127040582
Ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127040583
(2E)-2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoic acid
CID 127040585
ethyl (2E)-2-[[3-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methylidene]butanoate
CID 127040586

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate?
The IUPAC name of ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate (CID 127042480) is ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate.
What is the SMILES notation for ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate?
The canonical SMILES for ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate is CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate?
The InChIKey is PQHAVRUXNDRGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3NO3/c1-3-7-18(22(29)30-4-2)14-16-10-12-17(13-11-16)21(28)27-15-19-8-5-6-9-20(19)23(24,25)26/h5-6,8-13,18H,3-4,7,14-15H2,1-2H3,(H,27,28).
What are the key properties of ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate?
ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate has a molecular weight of 421.46 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoate is sourced from PubChem (CID 127042480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).