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

C19H15ClF4N2O2 — CID 175380301

IUPACN-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(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-TYJDENFWSA-N
MW414.79 g/mol
LogP3.84
Rot. Bonds4

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

N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 175380301) has the molecular formula C19H15ClF4N2O2 and a molecular weight of 414.79 g/mol. Its IUPAC name is N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID175380301
Molecular FormulaC19H15ClF4N2O2
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC NameN-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1CC(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-TYJDENFWSA-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 N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 175380301) is N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is O=C1CC(C(=O)N[C@@H](c2ccc(C(F)(F)F)cc2)c2ccc(F)c(Cl)c2)CN1.
What is the InChIKey of N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is DOTLORKWOOKMFW-TYJDENFWSA-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 N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
N-[(S)-(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 N-[(S)-(3-chloro-4-fluorophenyl)-[4-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 175380301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).