(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide

C26H20F8N4O3S — CID 130177116

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H20F8N4O3S/c27-24(28)6-9-38(10-7-24)42(40,41)20-3-1-15(2-4-20)21(22(35)39)14-19-5-8-36-23(37-19)16-11-17(25(29,30)31)13-18(12-16)26(32,33)34/h1-5,8,11-14H,6-7,9-10H2,(H2,35,39)/b21-14+
InChIKeyMANREYWRZUQZIF-KGENOOAVSA-N
MW620.52 g/mol
LogP5.63
Rot. Bonds6

About (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide (PubChem CID 130177116) has the molecular formula C26H20F8N4O3S and a molecular weight of 620.52 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
PubChem CID130177116
Molecular FormulaC26H20F8N4O3S
Molecular Weight620.52 g/mol
Exact Mass620.11
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1ccc(S(=O)(=O)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H20F8N4O3S/c27-24(28)6-9-38(10-7-24)42(40,41)20-3-1-15(2-4-20)21(22(35)39)14-19-5-8-36-23(37-19)16-11-17(25(29,30)31)13-18(12-16)26(32,33)34/h1-5,8,11-14H,6-7,9-10H2,(H2,35,39)/b21-14+
InChIKeyMANREYWRZUQZIF-KGENOOAVSA-N
XLogP5.63
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.52
LogP ≤ 55.63
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-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide (CID 130177116) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]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)N2CCC(F)(F)CC2)cc1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
The InChIKey is MANREYWRZUQZIF-KGENOOAVSA-N. The full InChI is InChI=1S/C26H20F8N4O3S/c27-24(28)6-9-38(10-7-24)42(40,41)20-3-1-15(2-4-20)21(22(35)39)14-19-5-8-36-23(37-19)16-11-17(25(29,30)31)13-18(12-16)26(32,33)34/h1-5,8,11-14H,6-7,9-10H2,(H2,35,39)/b21-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[4-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide has a molecular weight of 620.52 g/mol, XLogP of 5.63, 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-(4,4-difluoropiperidin-1-yl)sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).