N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H25F6N7O4 — CID 57336097

IUPACN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H25F6N7O4/c1-2-22(42)35-16-4-3-5-17(12-16)36-24-19(26(28,29)30)14-34-25(38-24)37-20-7-6-18(13-21(20)44-27(31,32)33)39-8-10-40(11-9-39)23(43)15-41/h2-7,12-14,41H,1,8-11,15H2,(H,35,42)(H2,34,36,37,38)
InChIKeyPPOKBGQNCHKPRL-UHFFFAOYSA-N
MW625.53 g/mol
LogP4.65
Rot. Bonds9

About N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 57336097) has the molecular formula C27H25F6N7O4 and a molecular weight of 625.53 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID57336097
Molecular FormulaC27H25F6N7O4
Molecular Weight625.53 g/mol
Exact Mass625.19
IUPAC NameN-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H25F6N7O4/c1-2-22(42)35-16-4-3-5-17(12-16)36-24-19(26(28,29)30)14-34-25(38-24)37-20-7-6-18(13-21(20)44-27(31,32)33)39-8-10-40(11-9-39)23(43)15-41/h2-7,12-14,41H,1,8-11,15H2,(H,35,42)(H2,34,36,37,38)
InChIKeyPPOKBGQNCHKPRL-UHFFFAOYSA-N
XLogP4.65
TPSA131.95 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.53
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 57336097) is N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3OC(F)(F)F)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PPOKBGQNCHKPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N7O4/c1-2-22(42)35-16-4-3-5-17(12-16)36-24-19(26(28,29)30)14-34-25(38-24)37-20-7-6-18(13-21(20)44-27(31,32)33)39-8-10-40(11-9-39)23(43)15-41/h2-7,12-14,41H,1,8-11,15H2,(H,35,42)(H2,34,36,37,38).
What are the key properties of N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 625.53 g/mol, XLogP of 4.65, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(2-hydroxyacetyl)piperazin-1-yl]-2-(trifluoromethoxy)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 57336097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).