(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide

C24H17F6N3O3S — CID 130177018

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H17F6N3O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-17(33-22)12-20(21(31)34)13-1-3-18(4-2-13)37(35,36)19-5-6-19/h1-4,7-12,19H,5-6H2,(H2,31,34)/b20-12+
InChIKeyCCWMKOWDTWVLQX-UDWIEESQSA-N
MW541.47 g/mol
LogP5.14
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide (PubChem CID 130177018) has the molecular formula C24H17F6N3O3S and a molecular weight of 541.47 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide
PubChem CID130177018
Molecular FormulaC24H17F6N3O3S
Molecular Weight541.47 g/mol
Exact Mass541.09
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C24H17F6N3O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-17(33-22)12-20(21(31)34)13-1-3-18(4-2-13)37(35,36)19-5-6-19/h1-4,7-12,19H,5-6H2,(H2,31,34)/b20-12+
InChIKeyCCWMKOWDTWVLQX-UDWIEESQSA-N
XLogP5.14
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
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)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide (CID 130177018) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide is NC(=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)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide?
The InChIKey is CCWMKOWDTWVLQX-UDWIEESQSA-N. The full InChI is InChI=1S/C24H17F6N3O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-17(33-22)12-20(21(31)34)13-1-3-18(4-2-13)37(35,36)19-5-6-19/h1-4,7-12,19H,5-6H2,(H2,31,34)/b20-12+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide has a molecular weight of 541.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-(4-cyclopropylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 130177018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).