4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C16H25F3N2O2 — CID 56800472

IUPAC4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCC1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C16H25F3N2O2/c1-2-4-12-5-3-7-20(8-6-12)15(23)13-9-14(22)21(10-13)11-16(17,18)19/h12-13H,2-11H2,1H3
InChIKeyYRRJTAGLBARDAR-UHFFFAOYSA-N
MW334.38 g/mol
LogP2.83
Rot. Bonds4

About 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 56800472) has the molecular formula C16H25F3N2O2 and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID56800472
Molecular FormulaC16H25F3N2O2
Molecular Weight334.38 g/mol
Exact Mass334.19
IUPAC Name4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILESCCCC1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1
InChIInChI=1S/C16H25F3N2O2/c1-2-4-12-5-3-7-20(8-6-12)15(23)13-9-14(22)21(10-13)11-16(17,18)19/h12-13H,2-11H2,1H3
InChIKeyYRRJTAGLBARDAR-UHFFFAOYSA-N
XLogP2.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Tert-butylazepane-1-carbonyl)-1-ethylpyrrolidin-2-one
CID 102557380
(4R)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 94878389
(4R)-4-[(4S)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592905
(4S)-4-[(4R)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592906
(4S)-4-[(4S)-4-propylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95592907
(4R)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808598
(4R)-4-[(4S)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808599
(4S)-4-[(4R)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808600
(4S)-4-[(4S)-4-tert-butylazepane-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 99808601
4-(4-Tert-butylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 102557379
4-({4-[(4,4-Difluorocyclohexyl)methyl]-1,4-diazepan-1-yl}carbonyl)pyrrolidin-2-one
CID 138381193
(4R)-4-(azepane-1-carbonyl)-1-butylpyrrolidin-2-one
CID 9398374

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 56800472) is 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is CCCC1CCCN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CC1.
What is the InChIKey of 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is YRRJTAGLBARDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2O2/c1-2-4-12-5-3-7-20(8-6-12)15(23)13-9-14(22)21(10-13)11-16(17,18)19/h12-13H,2-11H2,1H3.
What are the key properties of 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 334.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 56800472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).