N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C15H26F3N3O2 — CID 124620728

IUPACN-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H]1CCO)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c16-15(17,18)11-20-6-2-7-21(9-8-20)14(23)19-13-4-1-3-12(13)5-10-22/h12-13,22H,1-11H2,(H,19,23)/t12-,13-/m1/s1
InChIKeyNNADKGFMYFRZHS-CHWSQXEVSA-N
MW337.39 g/mol
LogP1.82
Rot. Bonds4

About N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 124620728) has the molecular formula C15H26F3N3O2 and a molecular weight of 337.39 g/mol. Its IUPAC name is N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID124620728
Molecular FormulaC15H26F3N3O2
Molecular Weight337.39 g/mol
Exact Mass337.20
IUPAC NameN-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(N[C@@H]1CCC[C@@H]1CCO)N1CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O2/c16-15(17,18)11-20-6-2-7-21(9-8-20)14(23)19-13-4-1-3-12(13)5-10-22/h12-13,22H,1-11H2,(H,19,23)/t12-,13-/m1/s1
InChIKeyNNADKGFMYFRZHS-CHWSQXEVSA-N
XLogP1.82
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 124620728) is N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is O=C(N[C@@H]1CCC[C@@H]1CCO)N1CCCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NNADKGFMYFRZHS-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26F3N3O2/c16-15(17,18)11-20-6-2-7-21(9-8-20)14(23)19-13-4-1-3-12(13)5-10-22/h12-13,22H,1-11H2,(H,19,23)/t12-,13-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 337.39 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(2-hydroxyethyl)cyclopentyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 124620728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).