1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea

C15H28F2N4O — CID 138005936

IUPAC1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea
SMILESCNC1(CNC(=O)NC2CCN(CC(F)F)C2)CCCCC1
InChIInChI=1S/C15H28F2N4O/c1-18-15(6-3-2-4-7-15)11-19-14(22)20-12-5-8-21(9-12)10-13(16)17/h12-13,18H,2-11H2,1H3,(H2,19,20,22)
InChIKeyFEPLVLXQCOLVDQ-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.55
Rot. Bonds6

About 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea

1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea (PubChem CID 138005936) has the molecular formula C15H28F2N4O and a molecular weight of 318.41 g/mol. Its IUPAC name is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea
PubChem CID138005936
Molecular FormulaC15H28F2N4O
Molecular Weight318.41 g/mol
Exact Mass318.22
IUPAC Name1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea
SMILESCNC1(CNC(=O)NC2CCN(CC(F)F)C2)CCCCC1
InChIInChI=1S/C15H28F2N4O/c1-18-15(6-3-2-4-7-15)11-19-14(22)20-12-5-8-21(9-12)10-13(16)17/h12-13,18H,2-11H2,1H3,(H2,19,20,22)
InChIKeyFEPLVLXQCOLVDQ-UHFFFAOYSA-N
XLogP1.55
TPSA56.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-1,3-diazaspiro[4.5]decan-2-one
CID 121227101
N-methyl-2-piperidin-4-yl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 123919640
8,8-Difluoro-1,3-diazaspiro[4.5]decan-2-one
CID 124169396
(2S)-N-(2,2-difluoroethyl)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxamide
CID 124192462
(3R)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498544
3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498559
(3R,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498561
(3S,4S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498623
(3S)-3-amino-4-ethyl-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 138498636
1-((4,4-Difluorocyclohexyl)methyl)imidazolidin-2-one
CID 139389018
1-[[4-(Trifluoromethyl)cyclohexyl]methyl]imidazolidin-2-one
CID 139389131
1-[4-Fluoro-3-(trifluoromethyl)cyclohexyl]-3-[4-methyl-6-(pyrrolidin-3-ylamino)-1,3-diazinan-2-yl]urea
CID 140900593

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea?
The IUPAC name of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea (CID 138005936) is 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea.
What is the SMILES notation for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea?
The canonical SMILES for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea is CNC1(CNC(=O)NC2CCN(CC(F)F)C2)CCCCC1.
What is the InChIKey of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea?
The InChIKey is FEPLVLXQCOLVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F2N4O/c1-18-15(6-3-2-4-7-15)11-19-14(22)20-12-5-8-21(9-12)10-13(16)17/h12-13,18H,2-11H2,1H3,(H2,19,20,22).
What are the key properties of 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea?
1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea has a molecular weight of 318.41 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-difluoroethyl)pyrrolidin-3-yl]-3-[[1-(methylamino)cyclohexyl]methyl]urea is sourced from PubChem (CID 138005936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).