2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

C30H28F4N4O2 — CID 86292594

IUPAC2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C30H28F4N4O2/c1-19-25(28(39)35-18-30(32,33)34)10-11-27-26(19)17-38(36-27)16-20-12-14-37(15-13-20)29(40)23-4-2-21(3-5-23)22-6-8-24(31)9-7-22/h2-11,17,20H,12-16,18H2,1H3,(H,35,39)
InChIKeyIYRNJAJUBDISKW-UHFFFAOYSA-N
MW552.57 g/mol
LogP6.00
Rot. Bonds6

About 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide

2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (PubChem CID 86292594) has the molecular formula C30H28F4N4O2 and a molecular weight of 552.57 g/mol. Its IUPAC name is 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
PubChem CID86292594
Molecular FormulaC30H28F4N4O2
Molecular Weight552.57 g/mol
Exact Mass552.21
IUPAC Name2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide
SMILESCc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12
InChIInChI=1S/C30H28F4N4O2/c1-19-25(28(39)35-18-30(32,33)34)10-11-27-26(19)17-38(36-27)16-20-12-14-37(15-13-20)29(40)23-4-2-21(3-5-23)22-6-8-24(31)9-7-22/h2-11,17,20H,12-16,18H2,1H3,(H,35,39)
InChIKeyIYRNJAJUBDISKW-UHFFFAOYSA-N
XLogP6.00
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 165437862
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CID 130301863
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CID 24937934
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CID 45267606
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CID 45267615
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The IUPAC name of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide (CID 86292594) is 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide.
What is the SMILES notation for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The canonical SMILES for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is Cc1c(C(=O)NCC(F)(F)F)ccc2nn(CC3CCN(C(=O)c4ccc(-c5ccc(F)cc5)cc4)CC3)cc12.
What is the InChIKey of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
The InChIKey is IYRNJAJUBDISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N4O2/c1-19-25(28(39)35-18-30(32,33)34)10-11-27-26(19)17-38(36-27)16-20-12-14-37(15-13-20)29(40)23-4-2-21(3-5-23)22-6-8-24(31)9-7-22/h2-11,17,20H,12-16,18H2,1H3,(H,35,39).
What are the key properties of 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide?
2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide has a molecular weight of 552.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[4-(4-fluorophenyl)benzoyl]piperidin-4-yl]methyl]-4-methyl-N-(2,2,2-trifluoroethyl)indazole-5-carboxamide is sourced from PubChem (CID 86292594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).