N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

C29H25F3N4O2 — CID 122609299

IUPACN-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4cc(C(C)(C)O)[nH]c34)ccc2C(F)(F)F)n1
InChIInChI=1S/C29H25F3N4O2/c1-28(2,38)24-16-18-9-11-20(17-7-5-4-6-8-17)26(25(18)33-24)34-27(37)19-10-12-22(29(30,31)32)21(15-19)23-13-14-36(3)35-23/h4-16,33,38H,1-3H3,(H,34,37)
InChIKeyQKSUSKPVDYPKFQ-UHFFFAOYSA-N
MW518.54 g/mol
LogP6.73
Rot. Bonds5

About N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide

N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (PubChem CID 122609299) has the molecular formula C29H25F3N4O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
PubChem CID122609299
Molecular FormulaC29H25F3N4O2
Molecular Weight518.54 g/mol
Exact Mass518.19
IUPAC NameN-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
SMILESCn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4cc(C(C)(C)O)[nH]c34)ccc2C(F)(F)F)n1
InChIInChI=1S/C29H25F3N4O2/c1-28(2,38)24-16-18-9-11-20(17-7-5-4-6-8-17)26(25(18)33-24)34-27(37)19-10-12-22(29(30,31)32)21(15-19)23-13-14-36(3)35-23/h4-16,33,38H,1-3H3,(H,34,37)
InChIKeyQKSUSKPVDYPKFQ-UHFFFAOYSA-N
XLogP6.73
TPSA82.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.54
LogP ≤ 56.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide (CID 122609299) is N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is Cn1ccc(-c2cc(C(=O)Nc3c(-c4ccccc4)ccc4cc(C(C)(C)O)[nH]c34)ccc2C(F)(F)F)n1.
What is the InChIKey of N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
The InChIKey is QKSUSKPVDYPKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O2/c1-28(2,38)24-16-18-9-11-20(17-7-5-4-6-8-17)26(25(18)33-24)34-27(37)19-10-12-22(29(30,31)32)21(15-19)23-13-14-36(3)35-23/h4-16,33,38H,1-3H3,(H,34,37).
What are the key properties of N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide?
N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 518.54 g/mol, XLogP of 6.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxypropan-2-yl)-6-phenyl-1H-indol-7-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122609299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).