benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C20H18ClF3N2O3 — CID 5194558

IUPACbenzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18ClF3N2O3/c21-16-9-8-14(11-15(16)20(22,23)24)25-18(27)17-7-4-10-26(17)19(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,25,27)
InChIKeyBUEOTMXUHWGOEC-UHFFFAOYSA-N
MW426.82 g/mol
LogP5.10
Rot. Bonds4

About benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 5194558) has the molecular formula C20H18ClF3N2O3 and a molecular weight of 426.82 g/mol. Its IUPAC name is benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID5194558
Molecular FormulaC20H18ClF3N2O3
Molecular Weight426.82 g/mol
Exact Mass426.10
IUPAC Namebenzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C20H18ClF3N2O3/c21-16-9-8-14(11-15(16)20(22,23)24)25-18(27)17-7-4-10-26(17)19(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,25,27)
InChIKeyBUEOTMXUHWGOEC-UHFFFAOYSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.82
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 6958654
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CID 10109941
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
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CID 58763318
benzyl 2-[[4-[(2,6-dichlorophenyl)carbamoyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69023514
1-benzyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-2-carboxamide
CID 110427077
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 5194558) is benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BUEOTMXUHWGOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O3/c21-16-9-8-14(11-15(16)20(22,23)24)25-18(27)17-7-4-10-26(17)19(28)29-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,17H,4,7,10,12H2,(H,25,27).
What are the key properties of benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 426.82 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 5194558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).