N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide

C24H31FN4O2 — CID 91641732

IUPACN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H31FN4O2/c25-22-17-19(7-8-23(22)28-13-9-21(30)10-14-28)18-26-24(31)29-12-4-11-27(15-16-29)20-5-2-1-3-6-20/h1-3,5-8,17,21,30H,4,9-16,18H2,(H,26,31)
InChIKeyYUZAEUPJJCSALF-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.21
Rot. Bonds4

About N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide

N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide (PubChem CID 91641732) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
PubChem CID91641732
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC NameN-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide
SMILESO=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)N1CCCN(c2ccccc2)CC1
InChIInChI=1S/C24H31FN4O2/c25-22-17-19(7-8-23(22)28-13-9-21(30)10-14-28)18-26-24(31)29-12-4-11-27(15-16-29)20-5-2-1-3-6-20/h1-3,5-8,17,21,30H,4,9-16,18H2,(H,26,31)
InChIKeyYUZAEUPJJCSALF-UHFFFAOYSA-N
XLogP3.21
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(4-phenyl-1,4-diazepane-1-carbonyl)amino]methyl]benzoic acid
CID 122019732
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
2-cyclopentyl-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 87036335
2-anilino-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]benzamide
CID 60579710
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 110904323
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(1-methylcyclobutyl)urea
CID 109397854
(5R)-N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-5-phenyl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 94666162
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-phenylfuran-2-carboxamide
CID 60579615
1-ethyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-methylurea
CID 110922120
4-cyano-N-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]piperidine-1-carboxamide
CID 48958028
1-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-methylcyclopropyl)urea
CID 110929833
1-butyl-3-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]urea
CID 110900135

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide (CID 91641732) is N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide is O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)N1CCCN(c2ccccc2)CC1.
What is the InChIKey of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide?
The InChIKey is YUZAEUPJJCSALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O2/c25-22-17-19(7-8-23(22)28-13-9-21(30)10-14-28)18-26-24(31)29-12-4-11-27(15-16-29)20-5-2-1-3-6-20/h1-3,5-8,17,21,30H,4,9-16,18H2,(H,26,31).
What are the key properties of N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide?
N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide has a molecular weight of 426.54 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-phenyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 91641732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).