benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C25H21ClF3NO4 — CID 155127990

IUPACbenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21ClF3NO4/c26-21-13-19(11-12-20(21)25(27,28)29)14-22(23(31)33-15-17-7-3-1-4-8-17)30-24(32)34-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2,(H,30,32)
InChIKeyBFQBGUTYTVVYEC-UHFFFAOYSA-N
MW491.89 g/mol
LogP5.94
Rot. Bonds8

About benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate

benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 155127990) has the molecular formula C25H21ClF3NO4 and a molecular weight of 491.89 g/mol. Its IUPAC name is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID155127990
Molecular FormulaC25H21ClF3NO4
Molecular Weight491.89 g/mol
Exact Mass491.11
IUPAC Namebenzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESO=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C25H21ClF3NO4/c26-21-13-19(11-12-20(21)25(27,28)29)14-22(23(31)33-15-17-7-3-1-4-8-17)30-24(32)34-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2,(H,30,32)
InChIKeyBFQBGUTYTVVYEC-UHFFFAOYSA-N
XLogP5.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Alanine, 3-(p-chlorophenyl)-N-((phenylmethoxy)carbonyl)-, monosodium salt, DL-
CID 23706602
Benzyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]acetate
CID 7980436
Cbz-Phe(Ph(3-Cl))(Ph(3-Cl))-Lys-NH2
CID 71615680
benzyl N-[(2S)-3-(3-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155550140
benzyl N-[(2S)-3-(2-chlorophenyl)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxopropan-2-yl]carbamate
CID 155560895
(S)-2-(((Benzyloxy)carbonyl)amino)-3-(4-chlorophenyl)propanoic acid
CID 3033106
methyl (2R)-3-(4-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 91371005
(4-chlorophenyl)methyl (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 2382555
Benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate
CID 6736737
N-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 76149846
(4-Fluorophenyl)methyl 2-[(2-chlorophenyl)methylamino]-3-phenylpropanoate
CID 178320009
[(1S,2S)-3,3,3-trifluoro-1-phenyl-2-(phenylmethoxycarbonylamino)propyl] 2-phenylacetate
CID 10671530

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 155127990) is benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is O=C(NC(Cc1ccc(C(F)(F)F)c(Cl)c1)C(=O)OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is BFQBGUTYTVVYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3NO4/c26-21-13-19(11-12-20(21)25(27,28)29)14-22(23(31)33-15-17-7-3-1-4-8-17)30-24(32)34-16-18-9-5-2-6-10-18/h1-13,22H,14-16H2,(H,30,32).
What are the key properties of benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 491.89 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 155127990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).