4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C26H34FN3O3 — CID 43006594

IUPAC4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(CNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)N2CCCCC2)cc1
InChIInChI=1S/C26H34FN3O3/c1-18(2)24(29-25(31)20-7-11-21(27)12-8-20)26(32)28-17-23(30-15-5-4-6-16-30)19-9-13-22(33-3)14-10-19/h7-14,18,23-24H,4-6,15-17H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyRSUVNQPCMUSLHP-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.93
Rot. Bonds9

About 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 43006594) has the molecular formula C26H34FN3O3 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID43006594
Molecular FormulaC26H34FN3O3
Molecular Weight455.57 g/mol
Exact Mass455.26
IUPAC Name4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCOc1ccc(C(CNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)N2CCCCC2)cc1
InChIInChI=1S/C26H34FN3O3/c1-18(2)24(29-25(31)20-7-11-21(27)12-8-20)26(32)28-17-23(30-15-5-4-6-16-30)19-9-13-22(33-3)14-10-19/h7-14,18,23-24H,4-6,15-17H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyRSUVNQPCMUSLHP-UHFFFAOYSA-N
XLogP3.93
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-3-methylbenzamide
CID 112789946
4-methoxy-N-[(2S)-1-[[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 25478879
N-[(2R)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487459
N-[(2S)-1-[[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 25487454
(2R)-2-(4-fluorophenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 31140460
4-chloro-N-[1-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 112789965
N-[(2R)-1-[[(2S)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508551
N-[(2S)-1-[[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 52508548
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679
N-[(2R)-2-(azepan-1-yl)-2-(4-methylphenyl)ethyl]-4-methoxybenzamide
CID 34954942
4-fluoro-N-[1-[2-(4-methoxyphenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 51157888
N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623858

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 43006594) is 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is COc1ccc(C(CNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)N2CCCCC2)cc1.
What is the InChIKey of 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is RSUVNQPCMUSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O3/c1-18(2)24(29-25(31)20-7-11-21(27)12-8-20)26(32)28-17-23(30-15-5-4-6-16-30)19-9-13-22(33-3)14-10-19/h7-14,18,23-24H,4-6,15-17H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 455.57 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 43006594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).