2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C25H32F3N5O3 — CID 131954104

IUPAC2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C25H32F3N5O3/c26-25(27,28)15-8-9-20-19(14-15)30-24(36)33(20)16-10-12-32(13-11-16)22(34)7-3-6-21-29-18-5-2-1-4-17(18)23(35)31-21/h8-9,14,16-18,21,29H,1-7,10-13H2,(H,30,36)(H,31,35)
InChIKeyZXYVRYBEZQHZOI-UHFFFAOYSA-N
MW507.56 g/mol
LogP3.29
Rot. Bonds5

About 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 131954104) has the molecular formula C25H32F3N5O3 and a molecular weight of 507.56 g/mol. Its IUPAC name is 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID131954104
Molecular FormulaC25H32F3N5O3
Molecular Weight507.56 g/mol
Exact Mass507.25
IUPAC Name2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESO=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)CC2)NC2CCCCC12
InChIInChI=1S/C25H32F3N5O3/c26-25(27,28)15-8-9-20-19(14-15)30-24(36)33(20)16-10-12-32(13-11-16)22(34)7-3-6-21-29-18-5-2-1-4-17(18)23(35)31-21/h8-9,14,16-18,21,29H,1-7,10-13H2,(H,30,36)(H,31,35)
InChIKeyZXYVRYBEZQHZOI-UHFFFAOYSA-N
XLogP3.29
TPSA99.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.56
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

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Related Compounds

3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 55462661
3-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 58863156
3-(thian-2-yl)-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 117207237
4-tert-butyl-N-[3-oxo-3-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzamide
CID 46656226
6-chloro-3-[1-(4-methylpentanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968198
N-methyl-2-oxo-1-[1-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]piperidin-4-yl]-3H-benzimidazole-5-carboxamide
CID 69044726
3-[1-(6-phenylhexanoyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 57456411
5,5-dioxo-4-[5-oxo-5-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]pentyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 42926850
5-(4-methylphenyl)-3-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 155248363
2-[4-oxo-4-[4-(5-pyrazin-2-yl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
CID 131954068
3-cyclopentyl-6-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-1H-benzimidazol-2-one
CID 119638825
6-chloro-3-[1-(2-phenylacetyl)piperidin-4-yl]-1H-benzimidazol-2-one
CID 172968181

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 131954104) is 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is O=C1NC(CCCC(=O)N2CCC(n3c(=O)[nH]c4cc(C(F)(F)F)ccc43)CC2)NC2CCCCC12.
What is the InChIKey of 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is ZXYVRYBEZQHZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O3/c26-25(27,28)15-8-9-20-19(14-15)30-24(36)33(20)16-10-12-32(13-11-16)22(34)7-3-6-21-29-18-5-2-1-4-17(18)23(35)31-21/h8-9,14,16-18,21,29H,1-7,10-13H2,(H,30,36)(H,31,35).
What are the key properties of 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 507.56 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-oxo-4-[4-[2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]butyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 131954104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).