4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide

C21H34F3N5O2 — CID 55911772

IUPAC4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)N1CCCN(CC2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H34F3N5O2/c1-27-13-10-25-18(27)20(31,21(22,23)24)8-9-26-19(30)29-12-5-11-28(14-15-29)16-17-6-3-2-4-7-17/h10,13,17,31H,2-9,11-12,14-16H2,1H3,(H,26,30)
InChIKeyGEYPVALFWKRNTK-UHFFFAOYSA-N
MW445.53 g/mol
LogP2.86
Rot. Bonds6

About 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide

4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide (PubChem CID 55911772) has the molecular formula C21H34F3N5O2 and a molecular weight of 445.53 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide
PubChem CID55911772
Molecular FormulaC21H34F3N5O2
Molecular Weight445.53 g/mol
Exact Mass445.27
IUPAC Name4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccnc1C(O)(CCNC(=O)N1CCCN(CC2CCCCC2)CC1)C(F)(F)F
InChIInChI=1S/C21H34F3N5O2/c1-27-13-10-25-18(27)20(31,21(22,23)24)8-9-26-19(30)29-12-5-11-28(14-15-29)16-17-6-3-2-4-7-17/h10,13,17,31H,2-9,11-12,14-16H2,1H3,(H,26,30)
InChIKeyGEYPVALFWKRNTK-UHFFFAOYSA-N
XLogP2.86
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.53
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide (CID 55911772) is 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide is Cn1ccnc1C(O)(CCNC(=O)N1CCCN(CC2CCCCC2)CC1)C(F)(F)F.
What is the InChIKey of 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GEYPVALFWKRNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5O2/c1-27-13-10-25-18(27)20(31,21(22,23)24)8-9-26-19(30)29-12-5-11-28(14-15-29)16-17-6-3-2-4-7-17/h10,13,17,31H,2-9,11-12,14-16H2,1H3,(H,26,30).
What are the key properties of 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide?
4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide has a molecular weight of 445.53 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 55911772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).