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

C19H20F3N5O — CID 172543072

IUPAC1-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
SMILESCNC(=O)N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1
InChIInChI=1S/C19H20F3N5O/c1-23-18(28)25-13-9-15-11-26(14-6-4-12(5-7-14)19(20,21)22)16-3-2-8-24-17(16)27(15)10-13/h2-8,13,15H,9-11H2,1H3,(H2,23,25,28)/t13-,15-/m1/s1
InChIKeyRZORHQHVRIYBMY-UKRRQHHQSA-N
MW391.40 g/mol
LogP3.13
Rot. Bonds2

About 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

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 (PubChem CID 172543072) has the molecular formula C19H20F3N5O and a molecular weight of 391.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID172543072
Molecular FormulaC19H20F3N5O
Molecular Weight391.40 g/mol
Exact Mass391.16
IUPAC Name1-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
SMILESCNC(=O)N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1
InChIInChI=1S/C19H20F3N5O/c1-23-18(28)25-13-9-15-11-26(14-6-4-12(5-7-14)19(20,21)22)16-3-2-8-24-17(16)27(15)10-13/h2-8,13,15H,9-11H2,1H3,(H2,23,25,28)/t13-,15-/m1/s1
InChIKeyRZORHQHVRIYBMY-UKRRQHHQSA-N
XLogP3.13
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 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
[(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
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
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]carbamate
CID 163235847
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
(1R,4R)-N-[4-(trifluoromethyl)phenyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 11464570
(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
N-[[(3S)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrido[2,3-b]pyrazin-3-yl]methyl]acetamide
CID 172543136
(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
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
CID 163236042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)N[C@@H]1C[C@@H]2CN(c3ccc(C(F)(F)F)cc3)c3cccnc3N2C1.
What is the InChIKey of 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?
The InChIKey is RZORHQHVRIYBMY-UKRRQHHQSA-N. The full InChI is InChI=1S/C19H20F3N5O/c1-23-18(28)25-13-9-15-11-26(14-6-4-12(5-7-14)19(20,21)22)16-3-2-8-24-17(16)27(15)10-13/h2-8,13,15H,9-11H2,1H3,(H2,23,25,28)/t13-,15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 391.40 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172543072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).