N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide

C25H33FN4O2 — CID 87017122

IUPACN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)CC(NC(=O)CN1CCCN(C(=O)c2ccncc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O2/c1-25(2,3)17-22(19-5-7-21(26)8-6-19)28-23(31)18-29-13-4-14-30(16-15-29)24(32)20-9-11-27-12-10-20/h5-12,22H,4,13-18H2,1-3H3,(H,28,31)
InChIKeyNBTSYHGKUNVCAC-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.66
Rot. Bonds6

About N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide

N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 87017122) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID87017122
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC NameN-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESCC(C)(C)CC(NC(=O)CN1CCCN(C(=O)c2ccncc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O2/c1-25(2,3)17-22(19-5-7-21(26)8-6-19)28-23(31)18-29-13-4-14-30(16-15-29)24(32)20-9-11-27-12-10-20/h5-12,22H,4,13-18H2,1-3H3,(H,28,31)
InChIKeyNBTSYHGKUNVCAC-UHFFFAOYSA-N
XLogP3.66
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-(4-pyridazin-3-yl-1,4-diazepan-1-yl)acetamide
CID 86894390
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-thiomorpholin-4-ylacetamide
CID 86889513
2-(azepan-1-yl)-N-[(4-fluorophenyl)-pyridin-4-ylmethyl]acetamide
CID 91773846
N-[1-(4-bromophenyl)ethyl]-2-[4-(4-fluorobenzoyl)piperazin-1-yl]acetamide
CID 43055545
2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62824800
N-[2-(1-cyclopropylethyl)pyrazol-3-yl]-2-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]acetamide
CID 78898163
N-[(4-fluorophenyl)-pyridin-4-ylmethyl]-2-morpholin-4-ylacetamide
CID 110444227
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]morpholin-4-yl]acetamide
CID 86895516
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 110709736
2-(cyclopropylmethylamino)-N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]acetamide;hydrochloride
CID 119724732
[4-(5-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86991528
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 87017122) is N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide is CC(C)(C)CC(NC(=O)CN1CCCN(C(=O)c2ccncc2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is NBTSYHGKUNVCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-25(2,3)17-22(19-5-7-21(26)8-6-19)28-23(31)18-29-13-4-14-30(16-15-29)24(32)20-9-11-27-12-10-20/h5-12,22H,4,13-18H2,1-3H3,(H,28,31).
What are the key properties of N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide?
N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 440.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)-3,3-dimethylbutyl]-2-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 87017122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).