1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide

C21H28F2N4O3 — CID 94878702

IUPAC1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C21H28F2N4O3/c1-13(20(29)25-16-2-3-17(22)18(23)12-16)26-8-6-15(7-9-26)21(30)27-10-4-14(5-11-27)19(24)28/h2-3,12-15H,4-11H2,1H3,(H2,24,28)(H,25,29)/t13-/m0/s1
InChIKeyVFRHPHOXJBOKBX-ZDUSSCGKSA-N
MW422.48 g/mol
LogP1.73
Rot. Bonds5

About 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide

1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide (PubChem CID 94878702) has the molecular formula C21H28F2N4O3 and a molecular weight of 422.48 g/mol. Its IUPAC name is 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
PubChem CID94878702
Molecular FormulaC21H28F2N4O3
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Name1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide
SMILESC[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1
InChIInChI=1S/C21H28F2N4O3/c1-13(20(29)25-16-2-3-17(22)18(23)12-16)26-8-6-15(7-9-26)21(30)27-10-4-14(5-11-27)19(24)28/h2-3,12-15H,4-11H2,1H3,(H2,24,28)(H,25,29)/t13-/m0/s1
InChIKeyVFRHPHOXJBOKBX-ZDUSSCGKSA-N
XLogP1.73
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide with MolForge

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Related Compounds

1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443641
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 119907159
1-[1-(4-aminoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 16781124
1-[1-(4-bromoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 42996473
N-(3,4-difluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60500653
N-(4-methylphenyl)-2-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propanamide
CID 42927379
1-[1-(4-cyanoanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 43824034
N-(3,4-difluorophenyl)-2-morpholin-4-ylpropanamide
CID 46630811
1-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816261
N-(3,4-difluorophenyl)-2-(3,5-dimethylpiperidin-1-yl)propanamide
CID 24506608
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30737955

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The IUPAC name of 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide (CID 94878702) is 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide is C[C@@H](C(=O)Nc1ccc(F)c(F)c1)N1CCC(C(=O)N2CCC(C(N)=O)CC2)CC1.
What is the InChIKey of 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide?
The InChIKey is VFRHPHOXJBOKBX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H28F2N4O3/c1-13(20(29)25-16-2-3-17(22)18(23)12-16)26-8-6-15(7-9-26)21(30)27-10-4-14(5-11-27)19(24)28/h2-3,12-15H,4-11H2,1H3,(H2,24,28)(H,25,29)/t13-/m0/s1.
What are the key properties of 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide?
1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide has a molecular weight of 422.48 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]piperidine-4-carbonyl]piperidine-4-carboxamide is sourced from PubChem (CID 94878702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).