N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide

C23H22F3N5O — CID 131673246

IUPACN-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CCC1CN(Cc3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)17-8-6-15(7-9-17)12-30-13-16-10-11-31-20(19(16)14-30)28-29-21(31)22(32)27-18-4-2-1-3-5-18/h1-9,16,19H,10-14H2,(H,27,32)
InChIKeyMSJWOUXTXWFIFV-UHFFFAOYSA-N
MW441.46 g/mol
LogP4.17
Rot. Bonds4

About N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide

N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide (PubChem CID 131673246) has the molecular formula C23H22F3N5O and a molecular weight of 441.46 g/mol. Its IUPAC name is N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide.

Molecular Properties

Compound NameN-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
PubChem CID131673246
Molecular FormulaC23H22F3N5O
Molecular Weight441.46 g/mol
Exact Mass441.18
IUPAC NameN-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide
SMILESO=C(Nc1ccccc1)c1nnc2n1CCC1CN(Cc3ccc(C(F)(F)F)cc3)CC21
InChIInChI=1S/C23H22F3N5O/c24-23(25,26)17-8-6-15(7-9-17)12-30-13-16-10-11-31-20(19(16)14-30)28-29-21(31)22(32)27-18-4-2-1-3-5-18/h1-9,16,19H,10-14H2,(H,27,32)
InChIKeyMSJWOUXTXWFIFV-UHFFFAOYSA-N
XLogP4.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-phenyl-4-[[4-(trifluoromethyl)phenyl]methyl]thiomorpholine-2-carboxamide
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N-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methyl]-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
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5-[(3-methylthiophen-2-yl)methyl]-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The IUPAC name of N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide (CID 131673246) is N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide.
What is the SMILES notation for N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The canonical SMILES for N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide is O=C(Nc1ccccc1)c1nnc2n1CCC1CN(Cc3ccc(C(F)(F)F)cc3)CC21.
What is the InChIKey of N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
The InChIKey is MSJWOUXTXWFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O/c24-23(25,26)17-8-6-15(7-9-17)12-30-13-16-10-11-31-20(19(16)14-30)28-29-21(31)22(32)27-18-4-2-1-3-5-18/h1-9,16,19H,10-14H2,(H,27,32).
What are the key properties of N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide?
N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide has a molecular weight of 441.46 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-11-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,11-tetrazatricyclo[7.3.0.02,6]dodeca-2,4-diene-5-carboxamide is sourced from PubChem (CID 131673246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).