1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

C25H25F4N5O — CID 121379941

IUPAC1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-20(31-23(30-15)16-7-8-18(19(26)13-16)25(27,28)29)14-33-11-9-17(10-12-33)34-22-6-4-3-5-21(22)32(2)24(34)35/h3-8,13,17H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyPCOZKVQBVXDCQM-UHFFFAOYSA-N
MW487.50 g/mol
LogP5.03
Rot. Bonds4

About 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one

1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (PubChem CID 121379941) has the molecular formula C25H25F4N5O and a molecular weight of 487.50 g/mol. Its IUPAC name is 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
PubChem CID121379941
Molecular FormulaC25H25F4N5O
Molecular Weight487.50 g/mol
Exact Mass487.20
IUPAC Name1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one
SMILESCc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1
InChIInChI=1S/C25H25F4N5O/c1-15-20(31-23(30-15)16-7-8-18(19(26)13-16)25(27,28)29)14-33-11-9-17(10-12-33)34-22-6-4-3-5-21(22)32(2)24(34)35/h3-8,13,17H,9-12,14H2,1-2H3,(H,30,31)
InChIKeyPCOZKVQBVXDCQM-UHFFFAOYSA-N
XLogP5.03
TPSA58.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one (CID 121379941) is 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is Cc1[nH]c(-c2ccc(C(F)(F)F)c(F)c2)nc1CN1CCC(n2c(=O)n(C)c3ccccc32)CC1.
What is the InChIKey of 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
The InChIKey is PCOZKVQBVXDCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N5O/c1-15-20(31-23(30-15)16-7-8-18(19(26)13-16)25(27,28)29)14-33-11-9-17(10-12-33)34-22-6-4-3-5-21(22)32(2)24(34)35/h3-8,13,17H,9-12,14H2,1-2H3,(H,30,31).
What are the key properties of 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one?
1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one has a molecular weight of 487.50 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-[3-fluoro-4-(trifluoromethyl)phenyl]-5-methyl-1H-imidazol-4-yl]methyl]piperidin-4-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 121379941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).