(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one

C22H27F3N2O3S — CID 58010481

IUPAC(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
SMILESCC(C)(C)c1nc2cc(S/C(=C\C(=O)C(F)(F)F)CO)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27F3N2O3S/c1-21(2,3)20-26-17-10-15(31-16(13-28)11-19(29)22(23,24)25)4-5-18(17)27(20)12-14-6-8-30-9-7-14/h4-5,10-11,14,28H,6-9,12-13H2,1-3H3/b16-11-
InChIKeyNAYAIMRSPYVSSQ-WJDWOHSUSA-N
MW456.53 g/mol
LogP4.86
Rot. Bonds6

About (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one

(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one (PubChem CID 58010481) has the molecular formula C22H27F3N2O3S and a molecular weight of 456.53 g/mol. Its IUPAC name is (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
PubChem CID58010481
Molecular FormulaC22H27F3N2O3S
Molecular Weight456.53 g/mol
Exact Mass456.17
IUPAC Name(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one
SMILESCC(C)(C)c1nc2cc(S/C(=C\C(=O)C(F)(F)F)CO)ccc2n1CC1CCOCC1
InChIInChI=1S/C22H27F3N2O3S/c1-21(2,3)20-26-17-10-15(31-16(13-28)11-19(29)22(23,24)25)4-5-18(17)27(20)12-14-6-8-30-9-7-14/h4-5,10-11,14,28H,6-9,12-13H2,1-3H3/b16-11-
InChIKeyNAYAIMRSPYVSSQ-WJDWOHSUSA-N
XLogP4.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one?
The IUPAC name of (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one (CID 58010481) is (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one.
What is the SMILES notation for (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one?
The canonical SMILES for (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one is CC(C)(C)c1nc2cc(S/C(=C\C(=O)C(F)(F)F)CO)ccc2n1CC1CCOCC1.
What is the InChIKey of (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one?
The InChIKey is NAYAIMRSPYVSSQ-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H27F3N2O3S/c1-21(2,3)20-26-17-10-15(31-16(13-28)11-19(29)22(23,24)25)4-5-18(17)27(20)12-14-6-8-30-9-7-14/h4-5,10-11,14,28H,6-9,12-13H2,1-3H3/b16-11-.
What are the key properties of (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one?
(Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one has a molecular weight of 456.53 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-1,1,1-trifluoro-5-hydroxypent-3-en-2-one is sourced from PubChem (CID 58010481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).