(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide

C18H22F2N2O3 — CID 129216413

IUPAC(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)Oc1cc(C(=O)N2CC(F)(F)C[C@H]2C(N)=O)ccc1C1CC1
InChIInChI=1S/C18H22F2N2O3/c1-10(2)25-15-7-12(5-6-13(15)11-3-4-11)17(24)22-9-18(19,20)8-14(22)16(21)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,21,23)/t14-/m0/s1
InChIKeyLQXXYCZRNTWJRW-AWEZNQCLSA-N
MW352.38 g/mol
LogP2.69
Rot. Bonds5

About (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide

(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 129216413) has the molecular formula C18H22F2N2O3 and a molecular weight of 352.38 g/mol. Its IUPAC name is (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide
PubChem CID129216413
Molecular FormulaC18H22F2N2O3
Molecular Weight352.38 g/mol
Exact Mass352.16
IUPAC Name(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide
SMILESCC(C)Oc1cc(C(=O)N2CC(F)(F)C[C@H]2C(N)=O)ccc1C1CC1
InChIInChI=1S/C18H22F2N2O3/c1-10(2)25-15-7-12(5-6-13(15)11-3-4-11)17(24)22-9-18(19,20)8-14(22)16(21)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,21,23)/t14-/m0/s1
InChIKeyLQXXYCZRNTWJRW-AWEZNQCLSA-N
XLogP2.69
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.38
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-cyclopropyl-3-(2,2,2-trifluoroethoxy)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129238775
(2S)-1-[4-cyclopropyl-3-(2-methylpyrazol-3-yl)benzoyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 129216516
(3R)-3-cyclopropyl-5-(4-cyclopropyl-3-propan-2-yloxyphenyl)-3-methyl-5-oxopentanamide
CID 160992825
(2S,4R)-1-(3-cyclopropyl-4-methoxybenzoyl)-4-fluoropyrrolidine-2-carboxamide
CID 120965586
4-(4-fluoro-2-propan-2-yloxyphenyl)cyclohexane-1-carboxylic acid
CID 171115826
4-cyclopropyl-N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-3-propan-2-yloxybenzamide
CID 135350899
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
[(2S)-1-(3,4-dimethylbenzoyl)-4,4-difluoropyrrolidin-2-yl]-[(2R)-2-isocyanopyrrolidin-1-yl]methanone
CID 160500533
4-(1-methylpiperidin-4-yl)-3-propan-2-yloxyaniline
CID 175810528
(3-methoxy-4-propan-2-yloxyphenyl)-[(2R)-2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 51925753
(3-methyl-4-propan-2-yloxyphenyl)-(5-phenyl-2-azabicyclo[3.1.1]heptan-2-yl)methanone
CID 138473876
1-cyclopropyl-2-propan-2-yloxybenzene
CID 121339492

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide (CID 129216413) is (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide is CC(C)Oc1cc(C(=O)N2CC(F)(F)C[C@H]2C(N)=O)ccc1C1CC1.
What is the InChIKey of (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide?
The InChIKey is LQXXYCZRNTWJRW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22F2N2O3/c1-10(2)25-15-7-12(5-6-13(15)11-3-4-11)17(24)22-9-18(19,20)8-14(22)16(21)23/h5-7,10-11,14H,3-4,8-9H2,1-2H3,(H2,21,23)/t14-/m0/s1.
What are the key properties of (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide?
(2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 352.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-cyclopropyl-3-propan-2-yloxybenzoyl)-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 129216413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).