2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide

C24H27F3N4O3 — CID 56503549

IUPAC2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCC1CCCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C24H27F3N4O3/c25-17-5-1-6-19(12-17)30-24(34)29-14-16-4-3-11-31(15-16)22(32)7-2-10-28-23(33)20-9-8-18(26)13-21(20)27/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H,28,33)(H2,29,30,34)
InChIKeyRMCQLXBYAPHWIT-UHFFFAOYSA-N
MW476.50 g/mol
LogP3.67
Rot. Bonds8

About 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide

2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide (PubChem CID 56503549) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
PubChem CID56503549
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide
SMILESO=C(NCC1CCCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1)Nc1cccc(F)c1
InChIInChI=1S/C24H27F3N4O3/c25-17-5-1-6-19(12-17)30-24(34)29-14-16-4-3-11-31(15-16)22(32)7-2-10-28-23(33)20-9-8-18(26)13-21(20)27/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H,28,33)(H2,29,30,34)
InChIKeyRMCQLXBYAPHWIT-UHFFFAOYSA-N
XLogP3.67
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[1-[4-(2,4-difluorophenoxy)butanoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56504321
2,4-difluoro-N-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]benzamide
CID 51192571
N-[4-[3-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119485573
N-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-2,4-difluorobenzamide
CID 119411680
1-(3-fluorophenyl)-3-[[1-[2-(methylamino)acetyl]piperidin-3-yl]methyl]urea;hydrochloride
CID 119761796
1-[[1-(3-aminobutanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea;hydrochloride
CID 119761814
1-[[1-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 56509303
1-(3-fluorophenyl)-3-[[1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]piperidin-3-yl]methyl]urea
CID 56503164
1-[[(3S)-1-[(3R)-1-(cyclopropanecarbonyl)piperidine-3-carbonyl]piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 52871823
1-[[1-(3-amino-3-phenylpropanoyl)piperidin-3-yl]methyl]-3-(3-fluorophenyl)urea
CID 119950913
1-(3-fluorophenyl)-3-[[1-[2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 51134754
1-(3-fluorophenyl)-3-[[(3R)-1-[(2R)-2-(4-fluorophenyl)sulfonylpropanoyl]piperidin-3-yl]methyl]urea
CID 52522857

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide (CID 56503549) is 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide is O=C(NCC1CCCN(C(=O)CCCNC(=O)c2ccc(F)cc2F)C1)Nc1cccc(F)c1.
What is the InChIKey of 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide?
The InChIKey is RMCQLXBYAPHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c25-17-5-1-6-19(12-17)30-24(34)29-14-16-4-3-11-31(15-16)22(32)7-2-10-28-23(33)20-9-8-18(26)13-21(20)27/h1,5-6,8-9,12-13,16H,2-4,7,10-11,14-15H2,(H,28,33)(H2,29,30,34).
What are the key properties of 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide?
2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide has a molecular weight of 476.50 g/mol, XLogP of 3.67, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-[3-[[(3-fluorophenyl)carbamoylamino]methyl]piperidin-1-yl]-4-oxobutyl]benzamide is sourced from PubChem (CID 56503549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).