1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone

C18H22F2N2O2 — CID 70777587

IUPAC1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1
InChIInChI=1S/C18H22F2N2O2/c1-13(23)17(14-5-3-2-4-6-14)7-9-22(10-8-17)16(24)15-11-18(19,20)12-21-15/h2-6,15,21H,7-12H2,1H3/t15-/m0/s1
InChIKeyVNTOTSMPESMUTI-HNNXBMFYSA-N
MW336.38 g/mol
LogP2.13
Rot. Bonds3

About 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone

1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone (PubChem CID 70777587) has the molecular formula C18H22F2N2O2 and a molecular weight of 336.38 g/mol. Its IUPAC name is 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone
PubChem CID70777587
Molecular FormulaC18H22F2N2O2
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1
InChIInChI=1S/C18H22F2N2O2/c1-13(23)17(14-5-3-2-4-6-14)7-9-22(10-8-17)16(24)15-11-18(19,20)12-21-15/h2-6,15,21H,7-12H2,1H3/t15-/m0/s1
InChIKeyVNTOTSMPESMUTI-HNNXBMFYSA-N
XLogP2.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;1-(1-methyl-4-phenylpiperidin-4-yl)ethanone
CID 142234694
(4,4-difluoropyrrolidin-2-yl)-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 120955413
(4,4-difluoropyrrolidin-2-yl)-[3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone;hydrochloride
CID 120955496
(4,4-difluoropyrrolidin-2-yl)-[4-(pyridazin-3-ylamino)piperidin-1-yl]methanone;hydrochloride
CID 120954788
N-[[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]methyl]pyridine-2-carboxamide;hydrochloride
CID 120955051
(2R)-1-(4-acetyl-4-phenylpiperidin-1-yl)-2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 97149522
(4,4-difluoropyrrolidin-2-yl)-(6,7,8-trimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone;hydrochloride
CID 120955045
1-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]piperidin-2-one
CID 120954972
1-(2-methylbut-2-enoyl)-4-phenylpiperidine-4-carboxylic acid
CID 91943939
(4,4-difluoropyrrolidin-2-yl)-(2-propan-2-ylmorpholin-4-yl)methanone
CID 120955507
1-(5-methyloxolane-2-carbonyl)-4-phenylpiperidine-4-carboxylic acid
CID 120512794
1-[1-(4,4-difluoropyrrolidine-2-carbonyl)piperidin-4-yl]piperidin-2-one;hydrochloride
CID 120954971

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone?
The IUPAC name of 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone (CID 70777587) is 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone.
What is the SMILES notation for 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone?
The canonical SMILES for 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone is CC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2CC(F)(F)CN2)CC1.
What is the InChIKey of 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone?
The InChIKey is VNTOTSMPESMUTI-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H22F2N2O2/c1-13(23)17(14-5-3-2-4-6-14)7-9-22(10-8-17)16(24)15-11-18(19,20)12-21-15/h2-6,15,21H,7-12H2,1H3/t15-/m0/s1.
What are the key properties of 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone?
1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone has a molecular weight of 336.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]-4-phenylpiperidin-4-yl]ethanone is sourced from PubChem (CID 70777587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).