3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

C27H25F4N5O4 — CID 123557569

IUPAC3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C27H25F4N5O4/c1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)
InChIKeyRKBBOIBZMPFWDR-UHFFFAOYSA-N
MW559.52 g/mol
LogP4.42
Rot. Bonds7

About 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide

3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (PubChem CID 123557569) has the molecular formula C27H25F4N5O4 and a molecular weight of 559.52 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
PubChem CID123557569
Molecular FormulaC27H25F4N5O4
Molecular Weight559.52 g/mol
Exact Mass559.18
IUPAC Name3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
SMILESC=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C27H25F4N5O4/c1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)
InChIKeyRKBBOIBZMPFWDR-UHFFFAOYSA-N
XLogP4.42
TPSA119.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.52
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide (CID 123557569) is 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is C=CC(=O)N1CCCC(n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1.
What is the InChIKey of 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
The InChIKey is RKBBOIBZMPFWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F4N5O4/c1-3-23(37)35-10-4-5-17(13-35)36-14-19(25(32)38)24(34-36)15-6-9-21(22(11-15)40-2)33-26(39)18-8-7-16(12-20(18)28)27(29,30)31/h3,6-9,11-12,14,17H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39).
What are the key properties of 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide?
3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide has a molecular weight of 559.52 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide is sourced from PubChem (CID 123557569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).