4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide

C33H35F3N6O4 — CID 86659256

IUPAC4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C33H35F3N6O4/c1-40-13-15-41(16-14-40)24-7-9-26(29(19-24)42(32(44)33(34,35)36)23-11-17-45-18-12-23)31(43)37-30-27-20-25(8-10-28(27)38-39-30)46-21-22-5-3-2-4-6-22/h2-10,19-20,23H,11-18,21H2,1H3,(H2,37,38,39,43)
InChIKeyMTUHEYWQFVWMFQ-UHFFFAOYSA-N
MW636.68 g/mol
LogP5.22
Rot. Bonds8

About 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide

4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide (PubChem CID 86659256) has the molecular formula C33H35F3N6O4 and a molecular weight of 636.68 g/mol. Its IUPAC name is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide.

Molecular Properties

Compound Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
PubChem CID86659256
Molecular FormulaC33H35F3N6O4
Molecular Weight636.68 g/mol
Exact Mass636.27
IUPAC Name4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide
SMILESCN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1
InChIInChI=1S/C33H35F3N6O4/c1-40-13-15-41(16-14-40)24-7-9-26(29(19-24)42(32(44)33(34,35)36)23-11-17-45-18-12-23)31(43)37-30-27-20-25(8-10-28(27)38-39-30)46-21-22-5-3-2-4-6-22/h2-10,19-20,23H,11-18,21H2,1H3,(H2,37,38,39,43)
InChIKeyMTUHEYWQFVWMFQ-UHFFFAOYSA-N
XLogP5.22
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.68
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The IUPAC name of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide (CID 86659256) is 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide.
What is the SMILES notation for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The canonical SMILES for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide is CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(OCc5ccccc5)cc34)c(N(C(=O)C(F)(F)F)C3CCOCC3)c2)CC1.
What is the InChIKey of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
The InChIKey is MTUHEYWQFVWMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O4/c1-40-13-15-41(16-14-40)24-7-9-26(29(19-24)42(32(44)33(34,35)36)23-11-17-45-18-12-23)31(43)37-30-27-20-25(8-10-28(27)38-39-30)46-21-22-5-3-2-4-6-22/h2-10,19-20,23H,11-18,21H2,1H3,(H2,37,38,39,43).
What are the key properties of 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide?
4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide has a molecular weight of 636.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperazin-1-yl)-2-[oxan-4-yl-(2,2,2-trifluoroacetyl)amino]-N-(5-phenylmethoxy-1H-indazol-3-yl)benzamide is sourced from PubChem (CID 86659256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).