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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Related Compounds

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 46175650
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethyl)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86666362
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87327330
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[7-methyl-1-[2-(trifluoromethoxy)ethyl]indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 86671639
2,2,2-trifluoro-N-[[4-fluoro-3-[8-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indole-3-carbonyl]-8-azabicyclo[3.2.1]octan-3-yl]phenyl]methyl]acetamide
CID 86671088
[4-[5-(aminomethyl)-2-chlorophenyl]piperidin-1-yl]-[1-(2-methoxyethyl)-7-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 162316904
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(2-hydroxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
CID 87326875
N-[[4-butoxy-3-[1-[1-(2-methoxyethyl)-7-methylindole-3-carbonyl]piperidin-4-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 86671678
[4-[5-(aminomethyl)-2-fluorophenyl]piperidin-1-yl]-[5,6-dimethoxy-1-(2-methoxyethyl)indol-3-yl]methanone
CID 66973708
[7-chloro-1-(2-methoxyethyl)pyrrolo[2,3-c]pyridin-3-yl]-[4-[2-fluoro-5-(iodomethyl)phenyl]piperidin-1-yl]methanone
CID 88940946
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[7-fluoro-1-(2-methoxyethyl)-4-(trifluoromethoxy)indol-3-yl]methanone;hydrochloride
CID 53245740
3-[4-[5-(aminomethyl)-2-fluorophenyl]piperidine-1-carbonyl]-1-(2-methoxyethyl)-N,N-dimethylindole-4-carboxamide
CID 50898456

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).