N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide

C25H20F3N5O2 — CID 157037163

IUPACN-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
SMILESCn1cc2c3nc(C(=O)NC(CO)c4ccccc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H20F3N5O2/c1-32-13-18-22-21(33(23(18)31-32)17-9-7-16(8-10-17)25(26,27)28)12-11-19(29-22)24(35)30-20(14-34)15-5-3-2-4-6-15/h2-13,20,34H,14H2,1H3,(H,30,35)
InChIKeyWXJJZOZLDKEYTQ-UHFFFAOYSA-N
MW479.46 g/mol
LogP4.39
Rot. Bonds5

About N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide

N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide (PubChem CID 157037163) has the molecular formula C25H20F3N5O2 and a molecular weight of 479.46 g/mol. Its IUPAC name is N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
PubChem CID157037163
Molecular FormulaC25H20F3N5O2
Molecular Weight479.46 g/mol
Exact Mass479.16
IUPAC NameN-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide
SMILESCn1cc2c3nc(C(=O)NC(CO)c4ccccc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C25H20F3N5O2/c1-32-13-18-22-21(33(23(18)31-32)17-9-7-16(8-10-17)25(26,27)28)12-11-19(29-22)24(35)30-20(14-34)15-5-3-2-4-6-15/h2-13,20,34H,14H2,1H3,(H,30,35)
InChIKeyWXJJZOZLDKEYTQ-UHFFFAOYSA-N
XLogP4.39
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxylic acid
CID 157037619
N-(1-hydroxypropan-2-yl)-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037940
N-[(2R)-1-hydroxypropan-2-yl]-2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 166838335
N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]-2-pyridin-2-ylacetamide
CID 157037222
N-methyl-N-[4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaen-11-yl]methanesulfonamide
CID 157037848
sodium 2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylate
CID 157037365
N-[(1R)-2-hydroxy-1-phenylethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 103772693
N-(2-hydroxy-1-phenylethyl)-6-methylpyridine-2-carboxamide
CID 63184440
2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxamide
CID 157037094
N-[(1R)-2-hydroxy-1-phenylethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 103772742
N-[(2R)-1-hydroxypropan-2-yl]-1-methyl-4-[4-(trifluoromethyl)phenyl]imidazo[4,5-b]indole-7-carboxamide
CID 166838337
N,2-dimethyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[4,3-b]indole-7-carboxamide
CID 157037390

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide?
The IUPAC name of N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide (CID 157037163) is N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide.
What is the SMILES notation for N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide?
The canonical SMILES for N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide is Cn1cc2c3nc(C(=O)NC(CO)c4ccccc4)ccc3n(-c3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide?
The InChIKey is WXJJZOZLDKEYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N5O2/c1-32-13-18-22-21(33(23(18)31-32)17-9-7-16(8-10-17)25(26,27)28)12-11-19(29-22)24(35)30-20(14-34)15-5-3-2-4-6-15/h2-13,20,34H,14H2,1H3,(H,30,35).
What are the key properties of N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide?
N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide has a molecular weight of 479.46 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-1-phenylethyl)-4-methyl-7-[4-(trifluoromethyl)phenyl]-4,5,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2,5,9,11-pentaene-11-carboxamide is sourced from PubChem (CID 157037163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).