1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide

C23H26ClFN4O3 — CID 55801497

IUPAC1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCNC(=O)c3ccc(F)cc3Cl)c2)CC1
InChIInChI=1S/C23H26ClFN4O3/c24-20-13-17(25)4-5-19(20)23(32)27-9-6-21(30)28-18-3-1-2-15(12-18)14-29-10-7-16(8-11-29)22(26)31/h1-5,12-13,16H,6-11,14H2,(H2,26,31)(H,27,32)(H,28,30)
InChIKeyLOLFNAMKCCNSLC-UHFFFAOYSA-N
MW460.94 g/mol
LogP2.93
Rot. Bonds8

About 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide

1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide (PubChem CID 55801497) has the molecular formula C23H26ClFN4O3 and a molecular weight of 460.94 g/mol. Its IUPAC name is 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide
PubChem CID55801497
Molecular FormulaC23H26ClFN4O3
Molecular Weight460.94 g/mol
Exact Mass460.17
IUPAC Name1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(Cc2cccc(NC(=O)CCNC(=O)c3ccc(F)cc3Cl)c2)CC1
InChIInChI=1S/C23H26ClFN4O3/c24-20-13-17(25)4-5-19(20)23(32)27-9-6-21(30)28-18-3-1-2-15(12-18)14-29-10-7-16(8-11-29)22(26)31/h1-5,12-13,16H,6-11,14H2,(H2,26,31)(H,27,32)(H,28,30)
InChIKeyLOLFNAMKCCNSLC-UHFFFAOYSA-N
XLogP2.93
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-chloro-4-fluorophenoxy)-N-[3-(piperidin-1-ylmethyl)phenyl]propanamide
CID 55778319
1-[[3-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55768192
1-[[3-[[2-[(1R)-cyclopent-2-en-1-yl]acetyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 51956887
1-[[3-[3-(2-nitroanilino)propanoylamino]phenyl]methyl]piperidine-4-carboxamide
CID 55767843
2-chloro-N-[3-[3-(hydroxymethyl)anilino]-3-oxopropyl]benzamide
CID 9300768
1-[[3-[[2-(4-chlorobenzoyl)benzoyl]amino]phenyl]methyl]piperidine-4-carboxamide
CID 55858769
1-[[3-[(4-methylsulfanylbenzoyl)amino]phenyl]methyl]piperidine-4-carboxamide
CID 78901666
N-[3-[(4-carbamoylpiperidin-1-yl)methyl]phenyl]-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55801465
1-[[3-(thiophene-3-carbonylamino)phenyl]methyl]piperidine-4-carboxamide
CID 71941024
4-amino-2-chloro-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide;dihydrochloride
CID 119852975
N-(3-amino-3-sulfanylidenepropyl)-2-chloro-4-fluorobenzamide
CID 62666116
1-[[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]methyl]piperidine-4-carboxamide;dihydrochloride
CID 119853121

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide (CID 55801497) is 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide is NC(=O)C1CCN(Cc2cccc(NC(=O)CCNC(=O)c3ccc(F)cc3Cl)c2)CC1.
What is the InChIKey of 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is LOLFNAMKCCNSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O3/c24-20-13-17(25)4-5-19(20)23(32)27-9-6-21(30)28-18-3-1-2-15(12-18)14-29-10-7-16(8-11-29)22(26)31/h1-5,12-13,16H,6-11,14H2,(H2,26,31)(H,27,32)(H,28,30).
What are the key properties of 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide?
1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 460.94 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(2-chloro-4-fluorobenzoyl)amino]propanoylamino]phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 55801497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).