N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide

C18H30FN5O — CID 167832598

IUPACN-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide
SMILESCC1(C)CC(NC(=O)C2(F)CCCC2)CCN(CCn2cncn2)C1
InChIInChI=1S/C18H30FN5O/c1-17(2)11-15(22-16(25)18(19)6-3-4-7-18)5-8-23(12-17)9-10-24-14-20-13-21-24/h13-15H,3-12H2,1-2H3,(H,22,25)
InChIKeySNBQTASEGQLLLC-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.17
Rot. Bonds5

About N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide

N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide (PubChem CID 167832598) has the molecular formula C18H30FN5O and a molecular weight of 351.47 g/mol. Its IUPAC name is N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide
PubChem CID167832598
Molecular FormulaC18H30FN5O
Molecular Weight351.47 g/mol
Exact Mass351.24
IUPAC NameN-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide
SMILESCC1(C)CC(NC(=O)C2(F)CCCC2)CCN(CCn2cncn2)C1
InChIInChI=1S/C18H30FN5O/c1-17(2)11-15(22-16(25)18(19)6-3-4-7-18)5-8-23(12-17)9-10-24-14-20-13-21-24/h13-15H,3-12H2,1-2H3,(H,22,25)
InChIKeySNBQTASEGQLLLC-UHFFFAOYSA-N
XLogP2.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide?
The IUPAC name of N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide (CID 167832598) is N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide.
What is the SMILES notation for N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide?
The canonical SMILES for N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide is CC1(C)CC(NC(=O)C2(F)CCCC2)CCN(CCn2cncn2)C1.
What is the InChIKey of N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide?
The InChIKey is SNBQTASEGQLLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN5O/c1-17(2)11-15(22-16(25)18(19)6-3-4-7-18)5-8-23(12-17)9-10-24-14-20-13-21-24/h13-15H,3-12H2,1-2H3,(H,22,25).
What are the key properties of N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide?
N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide has a molecular weight of 351.47 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6,6-dimethyl-1-[2-(1,2,4-triazol-1-yl)ethyl]azepan-4-yl]-1-fluorocyclopentane-1-carboxamide is sourced from PubChem (CID 167832598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).