6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one

C21H21ClF2N2O2 — CID 58452299

IUPAC6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one
SMILESO=C1CC[C@H](CC(c2ccc(C(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H21ClF2N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9,11,13,16,20H,1-2,4,8,10H2,(H,25,27)(H,26,28)/t13-,16?/m1/s1
InChIKeyCPPWVZAIGQEMET-JBZHPUCOSA-N
MW406.86 g/mol
LogP4.64
Rot. Bonds6

About 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one

6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one (PubChem CID 58452299) has the molecular formula C21H21ClF2N2O2 and a molecular weight of 406.86 g/mol. Its IUPAC name is 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one.

Molecular Properties

Compound Name6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one
PubChem CID58452299
Molecular FormulaC21H21ClF2N2O2
Molecular Weight406.86 g/mol
Exact Mass406.13
IUPAC Name6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one
SMILESO=C1CC[C@H](CC(c2ccc(C(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1
InChIInChI=1S/C21H21ClF2N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9,11,13,16,20H,1-2,4,8,10H2,(H,25,27)(H,26,28)/t13-,16?/m1/s1
InChIKeyCPPWVZAIGQEMET-JBZHPUCOSA-N
XLogP4.64
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.86
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one?
The IUPAC name of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one (CID 58452299) is 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one.
What is the SMILES notation for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one?
The canonical SMILES for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one is O=C1CC[C@H](CC(c2ccc(C(F)F)c(Cl)c2)c2ccc(C3CC3)c(=O)[nH]2)N1.
What is the InChIKey of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one?
The InChIKey is CPPWVZAIGQEMET-JBZHPUCOSA-N. The full InChI is InChI=1S/C21H21ClF2N2O2/c22-17-9-12(3-5-15(17)20(23)24)16(10-13-4-8-19(27)25-13)18-7-6-14(11-1-2-11)21(28)26-18/h3,5-7,9,11,13,16,20H,1-2,4,8,10H2,(H,25,27)(H,26,28)/t13-,16?/m1/s1.
What are the key properties of 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one?
6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one has a molecular weight of 406.86 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[3-chloro-4-(difluoromethyl)phenyl]-2-[(2R)-5-oxopyrrolidin-2-yl]ethyl]-3-cyclopropyl-1H-pyridin-2-one is sourced from PubChem (CID 58452299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).