(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C19H15ClF4N2O2 — CID 167436526

IUPAC(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C19H15ClF4N2O2/c20-14-7-11(3-6-15(14)21)17(26-18(28)12-8-16(27)25-9-12)10-1-4-13(5-2-10)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17+/m0/s1
InChIKeyDOTLORKWOOKMFW-YVEFUNNKSA-N
MW414.79 g/mol
LogP3.84
Rot. Bonds4

About (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 167436526) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID167436526
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Name(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc(F)c(Cl)c2)CN1
InChIInChI=1S/C19H15ClF4N2O2/c20-14-7-11(3-6-15(14)21)17(26-18(28)12-8-16(27)25-9-12)10-1-4-13(5-2-10)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17+/m0/s1
InChIKeyDOTLORKWOOKMFW-YVEFUNNKSA-N
XLogP3.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 167436526) is (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)N[C@H](c2ccc(C(F)(F)F)cc2)c2ccc(F)c(Cl)c2)CN1.
What is the InChIKey of (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DOTLORKWOOKMFW-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H15ClF4N2O2/c20-14-7-11(3-6-15(14)21)17(26-18(28)12-8-16(27)25-9-12)10-1-4-13(5-2-10)19(22,23)24/h1-7,12,17H,8-9H2,(H,25,27)(H,26,28)/t12-,17+/m0/s1.
What are the key properties of (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 414.79 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(R)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 167436526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).