3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

C19H17Cl3N4O2 — CID 146198256

IUPAC3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCC(C(=O)Nc1cnc(Cl)nc1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C19H17Cl3N4O2/c1-10(15(27)25-12-5-23-17(22)24-6-12)18-7-19(8-18,9-18)26-16(28)11-2-3-13(20)14(21)4-11/h2-6,10H,7-9H2,1H3,(H,25,27)(H,26,28)
InChIKeyFXJIFAADTLUBAU-UHFFFAOYSA-N
MW439.73 g/mol
LogP4.36
Rot. Bonds5

About 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide

3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (PubChem CID 146198256) has the molecular formula C19H17Cl3N4O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
PubChem CID146198256
Molecular FormulaC19H17Cl3N4O2
Molecular Weight439.73 g/mol
Exact Mass438.04
IUPAC Name3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
SMILESCC(C(=O)Nc1cnc(Cl)nc1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2
InChIInChI=1S/C19H17Cl3N4O2/c1-10(15(27)25-12-5-23-17(22)24-6-12)18-7-19(8-18,9-18)26-16(28)11-2-3-13(20)14(21)4-11/h2-6,10H,7-9H2,1H3,(H,25,27)(H,26,28)
InChIKeyFXJIFAADTLUBAU-UHFFFAOYSA-N
XLogP4.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[3-[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198273
3,4-dichloro-N-[3-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198299
3-chloro-4-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198112
3-chloro-4-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198111
4-chloro-3-fluoro-N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198219
N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide
CID 146198284
3-chloro-2-fluoro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide
CID 146198119
6-chloro-N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]pyridine-2-carboxamide
CID 146198181
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]-3-(trifluoromethyl)benzamide
CID 162499129
[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]carbamic acid
CID 146198191
(1-anthracen-9-yl-2,2,2-trifluoroethyl) 2-[3-[(3,4-dichlorobenzoyl)amino]-1-bicyclo[1.1.1]pentanyl]propanoate
CID 162499047
N-(2-chloropyrimidin-5-yl)-3-fluoro-4-propan-2-ylsulfanylbenzamide
CID 58845177

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide (CID 146198256) is 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is CC(C(=O)Nc1cnc(Cl)nc1)C12CC(NC(=O)c3ccc(Cl)c(Cl)c3)(C1)C2.
What is the InChIKey of 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
The InChIKey is FXJIFAADTLUBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl3N4O2/c1-10(15(27)25-12-5-23-17(22)24-6-12)18-7-19(8-18,9-18)26-16(28)11-2-3-13(20)14(21)4-11/h2-6,10H,7-9H2,1H3,(H,25,27)(H,26,28).
What are the key properties of 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide?
3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide has a molecular weight of 439.73 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[3-[1-[(2-chloropyrimidin-5-yl)amino]-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]benzamide is sourced from PubChem (CID 146198256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).