cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone

C21H21F3N4O — CID 172543236

IUPACcyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
SMILESO=C(C1CC1)N1CCN2c3ncccc3N(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-13-17-12-26(20(29)14-3-4-14)10-11-27(17)19-18(28)2-1-9-25-19/h1-2,5-9,14,17H,3-4,10-13H2
InChIKeyJHDBKTNJPPSNHN-UHFFFAOYSA-N
MW402.42 g/mol
LogP3.68
Rot. Bonds2

About cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone

cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone (PubChem CID 172543236) has the molecular formula C21H21F3N4O and a molecular weight of 402.42 g/mol. Its IUPAC name is cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
PubChem CID172543236
Molecular FormulaC21H21F3N4O
Molecular Weight402.42 g/mol
Exact Mass402.17
IUPAC Namecyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
SMILESO=C(C1CC1)N1CCN2c3ncccc3N(c3ccc(C(F)(F)F)cc3)CC2C1
InChIInChI=1S/C21H21F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-13-17-12-26(20(29)14-3-4-14)10-11-27(17)19-18(28)2-1-9-25-19/h1-2,5-9,14,17H,3-4,10-13H2
InChIKeyJHDBKTNJPPSNHN-UHFFFAOYSA-N
XLogP3.68
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone with MolForge

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Related Compounds

N-[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]acetamide
CID 172543149
1-methyl-3-[(4R,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]urea
CID 172543072
[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
CID 172543309
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
(10S,12R)-4-methyl-8-[4-(trifluoromethyl)phenyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylic acid
CID 172543122
N-[[4-methyl-1-[4-(trifluoromethyl)phenyl]-2,3-dihydropyrido[2,3-b]pyrazin-3-yl]methyl]prop-2-enamide
CID 172543167
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
CID 172543282
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methanone
CID 171992769
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-3-yl]methyl]acetamide
CID 172543136
N-[4-(trifluoromethyl)phenyl]-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 11430023
[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-3-yl]methanamine
CID 172543034

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone?
The IUPAC name of cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone (CID 172543236) is cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone.
What is the SMILES notation for cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone?
The canonical SMILES for cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone is O=C(C1CC1)N1CCN2c3ncccc3N(c3ccc(C(F)(F)F)cc3)CC2C1.
What is the InChIKey of cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone?
The InChIKey is JHDBKTNJPPSNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O/c22-21(23,24)15-5-7-16(8-6-15)28-13-17-12-26(20(29)14-3-4-14)10-11-27(17)19-18(28)2-1-9-25-19/h1-2,5-9,14,17H,3-4,10-13H2.
What are the key properties of cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone?
cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone has a molecular weight of 402.42 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone is sourced from PubChem (CID 172543236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).