(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide

C18H21ClF2N2O2 — CID 167436500

IUPAC(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)CC([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C18H21ClF2N2O2/c1-18(2)6-10(7-18)16(11-3-4-12(20)14(19)15(11)21)23-17(25)9-5-13(24)22-8-9/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24)(H,23,25)/t9-,16-/m0/s1
InChIKeyJXJDTKLLDDIZKO-FVMDXXJSSA-N
MW370.83 g/mol
LogP3.35
Rot. Bonds4

About (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 167436500) has the molecular formula C18H21ClF2N2O2 and a molecular weight of 370.83 g/mol. Its IUPAC name is (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID167436500
Molecular FormulaC18H21ClF2N2O2
Molecular Weight370.83 g/mol
Exact Mass370.13
IUPAC Name(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCC1(C)CC([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2F)C1
InChIInChI=1S/C18H21ClF2N2O2/c1-18(2)6-10(7-18)16(11-3-4-12(20)14(19)15(11)21)23-17(25)9-5-13(24)22-8-9/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24)(H,23,25)/t9-,16-/m0/s1
InChIKeyJXJDTKLLDDIZKO-FVMDXXJSSA-N
XLogP3.35
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-[(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[3.3]heptan-6-yl)methyl]-2-oxoimidazolidine-4-carboxamide
CID 166908040
N-[1-(2,4-difluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78982251
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-(2,2-difluorospiro[2.3]hexan-5-yl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175819518
N-[1-(2-chlorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 136525993
N-[1-(4-chlorophenyl)propyl]-5-oxopyrrolidine-3-carboxamide
CID 78982260
(4S)-N-[(3-chloro-2,4-difluorophenyl)-[(2R,4R)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 175417185
(4S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[(4S)-1-methyl-2-(trifluoromethyl)piperidin-4-yl]methyl]-2-oxoimidazolidine-4-carboxamide
CID 169429124
(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045468
(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
CID 167436532
5-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 78981922
N-[1-(4-fluorophenyl)-2-methylpropyl]-5-oxopyrrolidine-3-carboxamide
CID 78982142
N-[1-(1-adamantyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 78982449

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 167436500) is (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide is CC1(C)CC([C@H](NC(=O)[C@@H]2CNC(=O)C2)c2ccc(F)c(Cl)c2F)C1.
What is the InChIKey of (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is JXJDTKLLDDIZKO-FVMDXXJSSA-N. The full InChI is InChI=1S/C18H21ClF2N2O2/c1-18(2)6-10(7-18)16(11-3-4-12(20)14(19)15(11)21)23-17(25)9-5-13(24)22-8-9/h3-4,9-10,16H,5-8H2,1-2H3,(H,22,24)(H,23,25)/t9-,16-/m0/s1.
What are the key properties of (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 370.83 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(S)-(3-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 167436500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).