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

C15H26F3N3O2 — CID 96565794

IUPACN-[(1R,2S)-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+/m1/s1
InChIKeyYPDKEOONDLNGPA-OLZOCXBDSA-N
MW337.39 g/mol
LogP2.22
Rot. Bonds3

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

N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 96565794) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID96565794
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC NameN-[(1R,2S)-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+/m1/s1
InChIKeyYPDKEOONDLNGPA-OLZOCXBDSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 96565794) is N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1R,2S)-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-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is YPDKEOONDLNGPA-OLZOCXBDSA-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+/m1/s1.
What are the key properties of N-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1R,2S)-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-[(1R,2S)-2-methoxycyclohexyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 96565794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).