N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H26F3N3O2 — CID 96565791

IUPACN-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c1-23-13-6-3-2-5-12(13)19-14(22)21-8-4-7-20(9-10-21)11-15(16,17)18/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyYPDKEOONDLNGPA-QWHCGFSZSA-N
MW337.39 g/mol
LogP2.22
Rot. Bonds3

About N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 96565791) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID96565791
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC NameN-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCO[C@@H]1CCCC[C@@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c1-23-13-6-3-2-5-12(13)19-14(22)21-8-4-7-20(9-10-21)11-15(16,17)18/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m0/s1
InChIKeyYPDKEOONDLNGPA-QWHCGFSZSA-N
XLogP2.22
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

1-Cyclobutyl-3-(2-methoxycyclohexyl)-1-(3,3,3-trifluoropropyl)urea
CID 71922876
1-(2-Methoxycyclohexyl)-3-[2-[methyl(propan-2-yl)amino]ethyl]urea
CID 72116468
1-(2-Fluoroethyl)-3-(2-methoxycyclohexyl)urea
CID 88976772
3-amino-2-[(4,4-difluorocyclohexyl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 166854370
N-(2-methoxycyclohexyl)-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 71867805
4-(2,2-difluoroethyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-1,4-diazepane-1-carboxamide
CID 86781718
N-[1-(oxolan-2-yl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87007566
N-[(1S,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565792
N-[(1R,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565793
N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 96565794
1-cyclobutyl-3-[(1S,2R)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020462
1-cyclobutyl-3-[(1S,2S)-2-methoxycyclohexyl]-1-(3,3,3-trifluoropropyl)urea
CID 97020463

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 96565791) is N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CO[C@@H]1CCCC[C@@H]1NC(=O)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YPDKEOONDLNGPA-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c1-23-13-6-3-2-5-12(13)19-14(22)21-8-4-7-20(9-10-21)11-15(16,17)18/h12-13H,2-11H2,1H3,(H,19,22)/t12-,13+/m0/s1.
What are the key properties of N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 337.39 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 96565791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).