2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

C27H27F6N3O4 — CID 174660803

IUPAC2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CF)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C27H27F6N3O4/c1-39-11-10-36-15-19(24-22(40-27(31,32)33)5-4-21(30)25(24)36)26(38)35-8-6-17(7-9-35)18-12-16(2-3-20(18)29)14-34-23(37)13-28/h2-5,12,15,17H,6-11,13-14H2,1H3,(H,34,37)
InChIKeyFKUHJUFLQZYDSZ-UHFFFAOYSA-N
MW571.52 g/mol
LogP5.07
Rot. Bonds9

About 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide

2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 174660803) has the molecular formula C27H27F6N3O4 and a molecular weight of 571.52 g/mol. Its IUPAC name is 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID174660803
Molecular FormulaC27H27F6N3O4
Molecular Weight571.52 g/mol
Exact Mass571.19
IUPAC Name2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESCOCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CF)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21
InChIInChI=1S/C27H27F6N3O4/c1-39-11-10-36-15-19(24-22(40-27(31,32)33)5-4-21(30)25(24)36)26(38)35-8-6-17(7-9-35)18-12-16(2-3-20(18)29)14-34-23(37)13-28/h2-5,12,15,17H,6-11,13-14H2,1H3,(H,34,37)
InChIKeyFKUHJUFLQZYDSZ-UHFFFAOYSA-N
XLogP5.07
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The IUPAC name of 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (CID 174660803) is 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is COCCn1cc(C(=O)N2CCC(c3cc(CNC(=O)CF)ccc3F)CC2)c2c(OC(F)(F)F)ccc(F)c21.
What is the InChIKey of 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is FKUHJUFLQZYDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N3O4/c1-39-11-10-36-15-19(24-22(40-27(31,32)33)5-4-21(30)25(24)36)26(38)35-8-6-17(7-9-35)18-12-16(2-3-20(18)29)14-34-23(37)13-28/h2-5,12,15,17H,6-11,13-14H2,1H3,(H,34,37).
What are the key properties of 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 571.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 174660803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).