6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione

C19H13ClF4N4O3 — CID 165129345

IUPAC6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
SMILESO=C1C(N[C@H]2CCCNC2=O)=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(C(F)(F)F)c3)nc21
InChIInChI=1S/C19H13ClF4N4O3/c20-11-12(26-10-2-1-5-25-18(10)31)16(30)14-13(15(11)29)27-17(28-14)7-3-4-9(21)8(6-7)19(22,23)24/h3-4,6,10,26H,1-2,5H2,(H,25,31)(H,27,28)/t10-/m0/s1
InChIKeyKKCIUCRHWZZMOX-JTQLQIEISA-N
MW456.78 g/mol
LogP2.93
Rot. Bonds3

About 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione

6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione (PubChem CID 165129345) has the molecular formula C19H13ClF4N4O3 and a molecular weight of 456.78 g/mol. Its IUPAC name is 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
PubChem CID165129345
Molecular FormulaC19H13ClF4N4O3
Molecular Weight456.78 g/mol
Exact Mass456.06
IUPAC Name6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
SMILESO=C1C(N[C@H]2CCCNC2=O)=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(C(F)(F)F)c3)nc21
InChIInChI=1S/C19H13ClF4N4O3/c20-11-12(26-10-2-1-5-25-18(10)31)16(30)14-13(15(11)29)27-17(28-14)7-3-4-9(21)8(6-7)19(22,23)24/h3-4,6,10,26H,1-2,5H2,(H,25,31)(H,27,28)/t10-/m0/s1
InChIKeyKKCIUCRHWZZMOX-JTQLQIEISA-N
XLogP2.93
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Related Compounds

6-chloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione
CID 165129360
5,6-dichloro-2-[3-fluoro-4-(trifluoromethyl)phenyl]-1H-benzimidazole-4,7-dione
CID 165129388
3-[5-bromo-2-(trifluoromethyl)anilino]piperidin-2-one
CID 107286185
6-chloro-2-(3,4-difluorophenyl)-5-methoxy-1H-benzimidazole-4,7-dione
CID 165129352
3-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]azepan-2-one
CID 112732481
3-[4-(trifluoromethyl)anilino]piperidin-2-one
CID 62648784
3-[[3,5-difluoro-6-(methylamino)-2-pyridinyl]amino]piperidin-2-one
CID 114074414
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 63082095
4-[4-fluoro-3-(trifluoromethyl)anilino]azepan-2-one
CID 63905394
2-(4-bromo-3-fluorophenyl)-6-chloro-5-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-1H-benzimidazole-4,7-dione
CID 165129343
4-[(2-oxopiperidin-3-yl)amino]-2-(trifluoromethyl)benzenecarbothioamide
CID 62093476
3-[(2-chloropyrimidin-4-yl)amino]piperidin-2-one
CID 62341701

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione?
The IUPAC name of 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione (CID 165129345) is 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione?
The canonical SMILES for 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione is O=C1C(N[C@H]2CCCNC2=O)=C(Cl)C(=O)c2[nH]c(-c3ccc(F)c(C(F)(F)F)c3)nc21.
What is the InChIKey of 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione?
The InChIKey is KKCIUCRHWZZMOX-JTQLQIEISA-N. The full InChI is InChI=1S/C19H13ClF4N4O3/c20-11-12(26-10-2-1-5-25-18(10)31)16(30)14-13(15(11)29)27-17(28-14)7-3-4-9(21)8(6-7)19(22,23)24/h3-4,6,10,26H,1-2,5H2,(H,25,31)(H,27,28)/t10-/m0/s1.
What are the key properties of 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione?
6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione has a molecular weight of 456.78 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[[(3S)-2-oxopiperidin-3-yl]amino]-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 165129345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).