3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide

C27H27F4N5O4 — CID 134378707

IUPAC3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C27H27F4N5O4/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/h3,6-9,11-12,14,17,23,37H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t17-,23?/m1/s1
InChIKeyYAZFLXHLNPTSJT-LIXIDFRTSA-N
MW561.54 g/mol
LogP4.21
Rot. Bonds8

About 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide

3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 134378707) has the molecular formula C27H27F4N5O4 and a molecular weight of 561.54 g/mol. Its IUPAC name is 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide
PubChem CID134378707
Molecular FormulaC27H27F4N5O4
Molecular Weight561.54 g/mol
Exact Mass561.20
IUPAC Name3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide
SMILESC=CC(O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4F)c(OC)c3)n2)C1
InChIInChI=1S/C27H27F4N5O4/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/h3,6-9,11-12,14,17,23,37H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t17-,23?/m1/s1
InChIKeyYAZFLXHLNPTSJT-LIXIDFRTSA-N
XLogP4.21
TPSA122.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.54
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide?
The IUPAC name of 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide (CID 134378707) is 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide?
The canonical SMILES for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide is C=CC(O)N1CCC[C@@H](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-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide?
The InChIKey is YAZFLXHLNPTSJT-LIXIDFRTSA-N. The full InChI is InChI=1S/C27H27F4N5O4/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/h3,6-9,11-12,14,17,23,37H,1,4-5,10,13H2,2H3,(H2,32,38)(H,33,39)/t17-,23?/m1/s1.
What are the key properties of 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide?
3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide has a molecular weight of 561.54 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]-3-methoxyphenyl]-1-[(3R)-1-(1-hydroxyprop-2-enyl)piperidin-3-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 134378707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).