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

C27H23F7N4O3S — CID 138672176

IUPAC(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)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(CF)CC2)c1
InChIInChI=1S/C27H23F7N4O3S/c28-15-16-5-8-38(9-6-16)42(40,41)22-3-1-2-17(12-22)23(24(35)39)14-21-4-7-36-25(37-21)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h1-4,7,10-14,16H,5-6,8-9,15H2,(H2,35,39)/b23-14+
InChIKeyAPZWKSAHMFMYJJ-OEAKJJBVSA-N
MW616.56 g/mol
LogP5.58
Rot. Bonds7

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

(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (PubChem CID 138672176) has the molecular formula C27H23F7N4O3S and a molecular weight of 616.56 g/mol. Its IUPAC name is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)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-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide
PubChem CID138672176
Molecular FormulaC27H23F7N4O3S
Molecular Weight616.56 g/mol
Exact Mass616.14
IUPAC Name(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)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(CF)CC2)c1
InChIInChI=1S/C27H23F7N4O3S/c28-15-16-5-8-38(9-6-16)42(40,41)22-3-1-2-17(12-22)23(24(35)39)14-21-4-7-36-25(37-21)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h1-4,7,10-14,16H,5-6,8-9,15H2,(H2,35,39)/b23-14+
InChIKeyAPZWKSAHMFMYJJ-OEAKJJBVSA-N
XLogP5.58
TPSA106.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.56
LogP ≤ 55.58
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-(fluoromethyl)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-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide (CID 138672176) is (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)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(CF)CC2)c1.
What is the InChIKey of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
The InChIKey is APZWKSAHMFMYJJ-OEAKJJBVSA-N. The full InChI is InChI=1S/C27H23F7N4O3S/c28-15-16-5-8-38(9-6-16)42(40,41)22-3-1-2-17(12-22)23(24(35)39)14-21-4-7-36-25(37-21)18-10-19(26(29,30)31)13-20(11-18)27(32,33)34/h1-4,7,10-14,16H,5-6,8-9,15H2,(H2,35,39)/b23-14+.
What are the key properties of (E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide?
(E)-3-[2-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-4-yl]-2-[3-[4-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide has a molecular weight of 616.56 g/mol, XLogP of 5.58, 7 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-(fluoromethyl)piperidin-1-yl]sulfonylphenyl]prop-2-enamide is sourced from PubChem (CID 138672176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).