4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide

C20H36F2N4O — CID 47086954

IUPAC4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(CC(F)F)CC1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H36F2N4O/c21-19(22)16-25-11-7-18(8-12-25)23-20(27)26-10-4-9-24(13-14-26)15-17-5-2-1-3-6-17/h17-19H,1-16H2,(H,23,27)
InChIKeyTYUBWFFFWABFNB-UHFFFAOYSA-N
MW386.53 g/mol
LogP3.01
Rot. Bonds5

About 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide (PubChem CID 47086954) has the molecular formula C20H36F2N4O and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide
PubChem CID47086954
Molecular FormulaC20H36F2N4O
Molecular Weight386.53 g/mol
Exact Mass386.29
IUPAC Name4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide
SMILESO=C(NC1CCN(CC(F)F)CC1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C20H36F2N4O/c21-19(22)16-25-11-7-18(8-12-25)23-20(27)26-10-4-9-24(13-14-26)15-17-5-2-1-3-6-17/h17-19H,1-16H2,(H,23,27)
InChIKeyTYUBWFFFWABFNB-UHFFFAOYSA-N
XLogP3.01
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Methylpiperidin-1-YL)methyl]-N-propylazepane-1-carboxamide
CID 124072896
N-Cyclohexyl-4-[(4-methylpiperidin-1-YL)methyl]azepane-1-carboxamide
CID 124072912
1-Methyl-3-(4-methylcyclohexyl)-1-[2-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]urea
CID 56827100
N-[(2S)-1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 67198553
N-[(2S)-1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 69469604
N-[4-(trifluoromethyl)cyclohexyl]piperazine-1-carboxamide
CID 69713225
N-[1-(4-fluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 77238978
N-[1-(4,4-difluorocyclohexyl)-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
CID 77657955
1-Piperidin-4-yl-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 123276512
1-[4-[2-(Dimethylamino)ethylamino]-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900413
1-[4-(2-Aminoethylamino)-6-methyl-1,3-diazinan-2-yl]-3-[4-(trifluoromethyl)cyclohexyl]urea
CID 140900423
1-[4-[4-(Dimethylamino)butylamino]-6-methyl-1,3-diazinan-2-yl]-3-[3-(trifluoromethyl)cyclohexyl]urea
CID 140900426

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide (CID 47086954) is 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide is O=C(NC1CCN(CC(F)F)CC1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide?
The InChIKey is TYUBWFFFWABFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F2N4O/c21-19(22)16-25-11-7-18(8-12-25)23-20(27)26-10-4-9-24(13-14-26)15-17-5-2-1-3-6-17/h17-19H,1-16H2,(H,23,27).
What are the key properties of 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide has a molecular weight of 386.53 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 47086954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).