cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C27H40FN3O3 — CID 21127187

IUPACcyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.O=C1CCCCC1
InChIInChI=1S/C21H30FN3O2.C6H10O/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;7-6-4-2-1-3-5-6/h6-9H,1-5,10-16H2,(H2,23,27);1-5H2
InChIKeyCNHUTJTUXYMKFE-UHFFFAOYSA-N
MW473.63 g/mol
LogP4.11
Rot. Bonds7

About cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide

cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 21127187) has the molecular formula C27H40FN3O3 and a molecular weight of 473.63 g/mol. Its IUPAC name is cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Namecyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID21127187
Molecular FormulaC27H40FN3O3
Molecular Weight473.63 g/mol
Exact Mass473.31
IUPAC Namecyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.O=C1CCCCC1
InChIInChI=1S/C21H30FN3O2.C6H10O/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;7-6-4-2-1-3-5-6/h6-9H,1-5,10-16H2,(H2,23,27);1-5H2
InChIKeyCNHUTJTUXYMKFE-UHFFFAOYSA-N
XLogP4.11
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]butanoyl]-1H-pyridin-2-one
CID 15985454
[(Z)-4-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-1-(4-fluorophenyl)but-1-enyl] nonadecanoate
CID 177188807
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-[4-(4-fluorophenoxy)phenyl]-6-piperidin-1-ylhexan-1-one;hydrochloride
CID 70071282
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
3-ethyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10498808
1-[4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 101060427
1-(4-fluorophenyl)-4-(4-hydroxypiperidin-1-yl)butan-1-one;hydrochloride
CID 29733
3-butyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-methyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10810380
2-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl]-N,N-dimethylpropanamide
CID 56992514
4-(4-ethylpiperidin-1-yl)-1-(4-fluorophenyl)butan-1-one
CID 61421543

Frequently Asked Questions

What is the IUPAC name of cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 21127187) is cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1.O=C1CCCCC1.
What is the InChIKey of cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is CNHUTJTUXYMKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN3O2.C6H10O/c22-18-8-6-17(7-9-18)19(26)5-4-12-24-15-10-21(11-16-24,20(23)27)25-13-2-1-3-14-25;7-6-4-2-1-3-5-6/h6-9H,1-5,10-16H2,(H2,23,27);1-5H2.
What are the key properties of cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 473.63 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanone;1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 21127187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).