(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one

C25H18F6N2O3S — CID 157305350

IUPAC(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H18F6N2O3S/c1-14(34)22(15-2-4-20(5-3-15)37(35,36)21-6-7-21)13-19-8-9-32-23(33-19)16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h2-5,8-13,21H,6-7H2,1H3/b22-13-
InChIKeyUVBKSNZICKBSAP-XKZIYDEJSA-N
MW540.49 g/mol
LogP6.25
Rot. Bonds6

About (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one

(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one (PubChem CID 157305350) has the molecular formula C25H18F6N2O3S and a molecular weight of 540.49 g/mol. Its IUPAC name is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one
PubChem CID157305350
Molecular FormulaC25H18F6N2O3S
Molecular Weight540.49 g/mol
Exact Mass540.09
IUPAC Name(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one
SMILESCC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C25H18F6N2O3S/c1-14(34)22(15-2-4-20(5-3-15)37(35,36)21-6-7-21)13-19-8-9-32-23(33-19)16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h2-5,8-13,21H,6-7H2,1H3/b22-13-
InChIKeyUVBKSNZICKBSAP-XKZIYDEJSA-N
XLogP6.25
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one?
The IUPAC name of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one (CID 157305350) is (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one?
The canonical SMILES for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one is CC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one?
The InChIKey is UVBKSNZICKBSAP-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18F6N2O3S/c1-14(34)22(15-2-4-20(5-3-15)37(35,36)21-6-7-21)13-19-8-9-32-23(33-19)16-10-17(24(26,27)28)12-18(11-16)25(29,30)31/h2-5,8-13,21H,6-7H2,1H3/b22-13-.
What are the key properties of (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one?
(E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one has a molecular weight of 540.49 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-3-(4-cyclopropylsulfonylphenyl)but-3-en-2-one is sourced from PubChem (CID 157305350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).