2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

C27H29F4N3O3 — CID 87326963

IUPAC2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CNC(=O)C(F)(F)F)ccc4F)CC3)cn(CCCO)c12
InChIInChI=1S/C27H29F4N3O3/c1-17-4-2-5-20-22(16-34(24(17)20)10-3-13-35)25(36)33-11-8-19(9-12-33)21-14-18(6-7-23(21)28)15-32-26(37)27(29,30)31/h2,4-7,14,16,19,35H,3,8-13,15H2,1H3,(H,32,37)
InChIKeyCVTZIQQPOBVJKU-UHFFFAOYSA-N
MW519.54 g/mol
LogP4.67
Rot. Bonds7

About 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 87326963) has the molecular formula C27H29F4N3O3 and a molecular weight of 519.54 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID87326963
Molecular FormulaC27H29F4N3O3
Molecular Weight519.54 g/mol
Exact Mass519.21
IUPAC Name2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCc1cccc2c(C(=O)N3CCC(c4cc(CNC(=O)C(F)(F)F)ccc4F)CC3)cn(CCCO)c12
InChIInChI=1S/C27H29F4N3O3/c1-17-4-2-5-20-22(16-34(24(17)20)10-3-13-35)25(36)33-11-8-19(9-12-33)21-14-18(6-7-23(21)28)15-32-26(37)27(29,30)31/h2,4-7,14,16,19,35H,3,8-13,15H2,1H3,(H,32,37)
InChIKeyCVTZIQQPOBVJKU-UHFFFAOYSA-N
XLogP4.67
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.54
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 87326963) is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is Cc1cccc2c(C(=O)N3CCC(c4cc(CNC(=O)C(F)(F)F)ccc4F)CC3)cn(CCCO)c12.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is CVTZIQQPOBVJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N3O3/c1-17-4-2-5-20-22(16-34(24(17)20)10-3-13-35)25(36)33-11-8-19(9-12-33)21-14-18(6-7-23(21)28)15-32-26(37)27(29,30)31/h2,4-7,14,16,19,35H,3,8-13,15H2,1H3,(H,32,37).
What are the key properties of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 519.54 g/mol, XLogP of 4.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-hydroxypropyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 87326963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).