2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide

C21H21F2N3O3 — CID 176500584

IUPAC2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide
SMILESO=C(CCc1cccnc1)Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2O3)c(F)cc1F
InChIInChI=1S/C21H21F2N3O3/c22-15-10-16(23)17(25-20(27)6-3-12-2-1-7-24-11-12)9-14(15)21(28)26-18-8-13-4-5-19(18)29-13/h1-2,7,9-11,13,18-19H,3-6,8H2,(H,25,27)(H,26,28)/t13-,18+,19+/m0/s1
InChIKeyKBGVIEHGTWPRPD-MJXNMMHHSA-N
MW401.41 g/mol
LogP2.98
Rot. Bonds6

About 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide

2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide (PubChem CID 176500584) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide
PubChem CID176500584
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Name2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide
SMILESO=C(CCc1cccnc1)Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2O3)c(F)cc1F
InChIInChI=1S/C21H21F2N3O3/c22-15-10-16(23)17(25-20(27)6-3-12-2-1-7-24-11-12)9-14(15)21(28)26-18-8-13-4-5-19(18)29-13/h1-2,7,9-11,13,18-19H,3-6,8H2,(H,25,27)(H,26,28)/t13-,18+,19+/m0/s1
InChIKeyKBGVIEHGTWPRPD-MJXNMMHHSA-N
XLogP2.98
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide with MolForge

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Related Compounds

3-(3-aminophenyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)propanamide
CID 80715748
N-cyclopropyl-5-methoxy-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 56782320
N-(5-fluoro-2-methylphenyl)-3-pyridin-3-ylpropanamide
CID 9208566
3-fluoro-2-(methylamino)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 80732424
5-methyl-2-(3-pyridin-3-ylpropanoylamino)benzoic acid
CID 43359065
N-methyl-2-(3-pyridin-3-ylpropanoylamino)benzamide
CID 34754830
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-pyridin-3-ylpropanamide
CID 37294420
N-(2-cyanophenyl)-3-pyridin-3-ylpropanamide
CID 110864606
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyridin-3-ylpropanamide
CID 154822153
3-bromo-4-fluoro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)benzamide
CID 113256587
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-3-pyridin-3-ylpropanamide
CID 33040096
N-(5-methyl-1,2-oxazol-3-yl)-3-pyridin-3-ylpropanamide
CID 110865452

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide?
The IUPAC name of 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide (CID 176500584) is 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide.
What is the SMILES notation for 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide?
The canonical SMILES for 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide is O=C(CCc1cccnc1)Nc1cc(C(=O)N[C@@H]2C[C@@H]3CC[C@H]2O3)c(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide?
The InChIKey is KBGVIEHGTWPRPD-MJXNMMHHSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c22-15-10-16(23)17(25-20(27)6-3-12-2-1-7-24-11-12)9-14(15)21(28)26-18-8-13-4-5-19(18)29-13/h1-2,7,9-11,13,18-19H,3-6,8H2,(H,25,27)(H,26,28)/t13-,18+,19+/m0/s1.
What are the key properties of 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide?
2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide has a molecular weight of 401.41 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-5-(3-pyridin-3-ylpropanoylamino)benzamide is sourced from PubChem (CID 176500584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).