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

C27H21F9N4O3S — CID 130177061

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C27H21F9N4O3S/c28-25(29,30)17-5-8-40(9-6-17)44(42,43)21-3-1-2-15(12-21)22(23(37)41)14-20-4-7-38-24(39-20)16-10-18(26(31,32)33)13-19(11-16)27(34,35)36/h1-4,7,10-14,17H,5-6,8-9H2,(H2,37,41)/b22-14+
InChIKeyIAQSXDHQRRNTAF-HYARGMPZSA-N
MW652.54 g/mol
LogP6.17
Rot. Bonds6

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 130177061) has the molecular formula C27H21F9N4O3S and a molecular weight of 652.54 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID130177061
Molecular FormulaC27H21F9N4O3S
Molecular Weight652.54 g/mol
Exact Mass652.12
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
SMILESNC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C27H21F9N4O3S/c28-25(29,30)17-5-8-40(9-6-17)44(42,43)21-3-1-2-15(12-21)22(23(37)41)14-20-4-7-38-24(39-20)16-10-18(26(31,32)33)13-19(11-16)27(34,35)36/h1-4,7,10-14,17H,5-6,8-9H2,(H2,37,41)/b22-14+
InChIKeyIAQSXDHQRRNTAF-HYARGMPZSA-N
XLogP6.17
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.54
LogP ≤ 56.17
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-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (CID 130177061) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide is NC(=O)/C(=C/c1ccnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)c1cccc(S(=O)(=O)N2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is IAQSXDHQRRNTAF-HYARGMPZSA-N. The full InChI is InChI=1S/C27H21F9N4O3S/c28-25(29,30)17-5-8-40(9-6-17)44(42,43)21-3-1-2-15(12-21)22(23(37)41)14-20-4-7-38-24(39-20)16-10-18(26(31,32)33)13-19(11-16)27(34,35)36/h1-4,7,10-14,17H,5-6,8-9H2,(H2,37,41)/b22-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 652.54 g/mol, XLogP of 6.17, 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-[3-[4-(trifluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 130177061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).