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

C24H18F6N4O3S — CID 130177035

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-18(33-22)12-20(21(31)35)13-1-5-19(6-2-13)38(36,37)34-17-3-4-17/h1-2,5-12,17,34H,3-4H2,(H2,31,35)/b20-12+
InChIKeyBYBMKYQTIFGDLG-UDWIEESQSA-N
MW556.49 g/mol
LogP4.65
Rot. Bonds7

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 130177035) has the molecular formula C24H18F6N4O3S and a molecular weight of 556.49 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
PubChem CID130177035
Molecular FormulaC24H18F6N4O3S
Molecular Weight556.49 g/mol
Exact Mass556.10
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)NC2CC2)cc1
InChIInChI=1S/C24H18F6N4O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-18(33-22)12-20(21(31)35)13-1-5-19(6-2-13)38(36,37)34-17-3-4-17/h1-2,5-12,17,34H,3-4H2,(H2,31,35)/b20-12+
InChIKeyBYBMKYQTIFGDLG-UDWIEESQSA-N
XLogP4.65
TPSA115.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.49
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide (CID 130177035) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]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)NC2CC2)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is BYBMKYQTIFGDLG-UDWIEESQSA-N. The full InChI is InChI=1S/C24H18F6N4O3S/c25-23(26,27)15-9-14(10-16(11-15)24(28,29)30)22-32-8-7-18(33-22)12-20(21(31)35)13-1-5-19(6-2-13)38(36,37)34-17-3-4-17/h1-2,5-12,17,34H,3-4H2,(H2,31,35)/b20-12+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(cyclopropylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 556.49 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 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-(cyclopropylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 130177035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).