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

C27H25F8N3O3 — CID 87327330

IUPAC2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESO=C(c1cn(CCCF)c2c(OC(F)(F)F)cccc12)N1CCC(c2cc(CNC(=O)C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C27H25F8N3O3/c28-9-2-10-38-15-20(18-3-1-4-22(23(18)38)41-27(33,34)35)24(39)37-11-7-17(8-12-37)19-13-16(5-6-21(19)29)14-36-25(40)26(30,31)32/h1,3-6,13,15,17H,2,7-12,14H2,(H,36,40)
InChIKeySOMVPWMJEHOAKJ-UHFFFAOYSA-N
MW591.50 g/mol
LogP6.24
Rot. Bonds8

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

2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide (PubChem CID 87327330) has the molecular formula C27H25F8N3O3 and a molecular weight of 591.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
PubChem CID87327330
Molecular FormulaC27H25F8N3O3
Molecular Weight591.50 g/mol
Exact Mass591.18
IUPAC Name2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide
SMILESO=C(c1cn(CCCF)c2c(OC(F)(F)F)cccc12)N1CCC(c2cc(CNC(=O)C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C27H25F8N3O3/c28-9-2-10-38-15-20(18-3-1-4-22(23(18)38)41-27(33,34)35)24(39)37-11-7-17(8-12-37)19-13-16(5-6-21(19)29)14-36-25(40)26(30,31)32/h1,3-6,13,15,17H,2,7-12,14H2,(H,36,40)
InChIKeySOMVPWMJEHOAKJ-UHFFFAOYSA-N
XLogP6.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.50
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Unii-1U7V49ntqg
CID 10091392
7-methoxy-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11595816
7-(benzyloxy)-1-(oxan-4-ylmethyl)-3-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-1H-indole
CID 11546775
1-(4-benzoylpiperazin-1-yl)-2-[4-fluoro-7-(2,2,2-trifluoroethoxy)-1H-indol-3-yl]ethane-1,2-dione
CID 506246
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]methanone
CID 11201613
[(11R)-11-cyclohexyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-[(3S)-3,4-dimethylpiperazin-1-yl]methanone
CID 46919792
[1-(Cyclohexylmethyl)-7-methoxy-1H-indol-3-yl][(3R,5S)-3,4,5-trimethyl-1-piperazinyl]methanone
CID 49862666
(1-Butyl-7-methoxyindol-3-yl)-naphthalen-1-ylmethanone
CID 71683085
N-(S)-Fenchyl-1-(2-morpholinoethyl)-7-methoxyindole-3-carboxamide
CID 11743928
7-Methoxy-1-(2-morpholinoethyl)-N-((1S,4R)-1,3,3-trimethylbicyclo(2.2.1)heptan-2-yl)-1H-indole-3-carboxamide
CID 71308243
ORG-28611 hydrochloride
CID 72941840
1-(4-benzoylpiperazin-1-yl)-2-(4-fluoro-7-methoxy-1H-indol-3-yl)ethane-1,2-dione
CID 506251

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The IUPAC name of 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) is 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-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-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is O=C(c1cn(CCCF)c2c(OC(F)(F)F)cccc12)N1CCC(c2cc(CNC(=O)C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
The InChIKey is SOMVPWMJEHOAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F8N3O3/c28-9-2-10-38-15-20(18-3-1-4-22(23(18)38)41-27(33,34)35)24(39)37-11-7-17(8-12-37)19-13-16(5-6-21(19)29)14-36-25(40)26(30,31)32/h1,3-6,13,15,17H,2,7-12,14H2,(H,36,40).
What are the key properties of 2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide?
2,2,2-trifluoro-N-[[4-fluoro-3-[1-[1-(3-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide has a molecular weight of 591.50 g/mol, XLogP of 6.24, 8 rotatable bonds, 1 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-fluoropropyl)-7-(trifluoromethoxy)indole-3-carbonyl]piperidin-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 87327330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).