N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene

C29H28F4N2O3 — CID 21390749

IUPACN-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
SMILESFC(F)(F)c1ccc2cc1-2.O=C(Nc1cc(F)ccc1C(=O)CCCN1CCC(O)CC1)c1ccccc1
InChIInChI=1S/C22H25FN2O3.C7H3F3/c23-17-8-9-19(20(15-17)24-22(28)16-5-2-1-3-6-16)21(27)7-4-12-25-13-10-18(26)11-14-25;8-7(9,10)6-2-1-4-3-5(4)6/h1-3,5-6,8-9,15,18,26H,4,7,10-14H2,(H,24,28);1-3H
InChIKeyYRQCBFJMYMUQCW-UHFFFAOYSA-N
MW528.55 g/mol
LogP6.18
Rot. Bonds7

About N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene

N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene (PubChem CID 21390749) has the molecular formula C29H28F4N2O3 and a molecular weight of 528.55 g/mol. Its IUPAC name is N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene.

Molecular Properties

Compound NameN-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
PubChem CID21390749
Molecular FormulaC29H28F4N2O3
Molecular Weight528.55 g/mol
Exact Mass528.20
IUPAC NameN-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
SMILESFC(F)(F)c1ccc2cc1-2.O=C(Nc1cc(F)ccc1C(=O)CCCN1CCC(O)CC1)c1ccccc1
InChIInChI=1S/C22H25FN2O3.C7H3F3/c23-17-8-9-19(20(15-17)24-22(28)16-5-2-1-3-6-16)21(27)7-4-12-25-13-10-18(26)11-14-25;8-7(9,10)6-2-1-4-3-5(4)6/h1-3,5-6,8-9,15,18,26H,4,7,10-14H2,(H,24,28);1-3H
InChIKeyYRQCBFJMYMUQCW-UHFFFAOYSA-N
XLogP6.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.55
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]-2-phenylacetamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene
CID 21390731
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
4-(2,4-difluorophenyl)-2-[[4-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 67343027
4-fluoro-2-[(4-fluorobenzoyl)amino]benzoic acid
CID 16789233
2-fluoro-N-[5-fluoro-2-(4-phenylbutanoyl)phenyl]benzamide
CID 148674370
1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
CID 70590386
2-[3-(3-fluorophenyl)-4-(trifluoromethyl)phenyl]benzoic acid
CID 46313199
4-[4-(benzenesulfonyl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 11058213
N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
N-[4-(4-methylpiperazin-1-yl)butyl]-4-[2-(trifluoromethyl)phenyl]benzamide
CID 59840242
N-(2-amino-5-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 167931145
N-[5-fluoro-2-[4-[(11R,16S)-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-trien-14-yl]butanoyl]phenyl]acetamide
CID 21302632

Frequently Asked Questions

What is the IUPAC name of N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The IUPAC name of N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene (CID 21390749) is N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene.
What is the SMILES notation for N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The canonical SMILES for N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene is FC(F)(F)c1ccc2cc1-2.O=C(Nc1cc(F)ccc1C(=O)CCCN1CCC(O)CC1)c1ccccc1.
What is the InChIKey of N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
The InChIKey is YRQCBFJMYMUQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3.C7H3F3/c23-17-8-9-19(20(15-17)24-22(28)16-5-2-1-3-6-16)21(27)7-4-12-25-13-10-18(26)11-14-25;8-7(9,10)6-2-1-4-3-5(4)6/h1-3,5-6,8-9,15,18,26H,4,7,10-14H2,(H,24,28);1-3H.
What are the key properties of N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene?
N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene has a molecular weight of 528.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-fluoro-2-[4-(4-hydroxypiperidin-1-yl)butanoyl]phenyl]benzamide;2-(trifluoromethyl)bicyclo[3.1.0]hexa-1,3,5-triene is sourced from PubChem (CID 21390749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).