4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

C17H27F2N3O2 — CID 138381193

IUPAC4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)CN1
InChIInChI=1S/C17H27F2N3O2/c18-17(19)4-2-13(3-5-17)12-21-6-1-7-22(9-8-21)16(24)14-10-15(23)20-11-14/h13-14H,1-12H2,(H,20,23)
InChIKeyIECGPAQIFNTLBE-UHFFFAOYSA-N
MW343.42 g/mol
LogP1.48
Rot. Bonds3

About 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one

4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (PubChem CID 138381193) has the molecular formula C17H27F2N3O2 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
PubChem CID138381193
Molecular FormulaC17H27F2N3O2
Molecular Weight343.42 g/mol
Exact Mass343.21
IUPAC Name4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
SMILESO=C1CC(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)CN1
InChIInChI=1S/C17H27F2N3O2/c18-17(19)4-2-13(3-5-17)12-21-6-1-7-22(9-8-21)16(24)14-10-15(23)20-11-14/h13-14H,1-12H2,(H,20,23)
InChIKeyIECGPAQIFNTLBE-UHFFFAOYSA-N
XLogP1.48
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-1-(2,2,2-trifluoroethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
CID 97835123
4-(4-Propylazepane-1-carbonyl)-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56800472
1-[5-Oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-5-one
CID 62046767
(4-Propylazepan-1-yl)-[3-(trifluoromethyl)pyrrolidin-3-yl]methanone
CID 64354205
1-Methyl-3-[[3-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-2,5-dione
CID 65684072
1-Methyl-3-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-2,5-dione
CID 65688413
1-Methyl-3-[[2-(trifluoromethyl)cyclohexyl]amino]pyrrolidine-2,5-dione
CID 65689815
1-[2-(dimethylamino)ethyl]-5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 71984628
1-(2,2,2-Trifluoroethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-2-one
CID 75508685
5-oxo-N-[2-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 78981833
5-oxo-N-[3-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 78983144
5-oxo-N-[4-(trifluoromethyl)cyclohexyl]pyrrolidine-3-carboxamide
CID 78983188

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The IUPAC name of 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one (CID 138381193) is 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The canonical SMILES for 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is O=C1CC(C(=O)N2CCCN(CC3CCC(F)(F)CC3)CC2)CN1.
What is the InChIKey of 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
The InChIKey is IECGPAQIFNTLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2N3O2/c18-17(19)4-2-13(3-5-17)12-21-6-1-7-22(9-8-21)16(24)14-10-15(23)20-11-14/h13-14H,1-12H2,(H,20,23).
What are the key properties of 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one?
4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one has a molecular weight of 343.42 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-difluorocyclohexyl)methyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one is sourced from PubChem (CID 138381193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).