N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine

C25H24F3N7 — CID 19744202

IUPACN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCCC2
InChIInChI=1S/C25H24F3N7/c26-25(27,28)24-30-21-10-4-2-1-3-9-20(21)22(31-24)29-15-16-11-13-17(14-12-16)18-7-5-6-8-19(18)23-32-34-35-33-23/h5-8,11-14H,1-4,9-10,15H2,(H,29,30,31)(H,32,33,34,35)
InChIKeyJANQYSKJYBKJKZ-UHFFFAOYSA-N
MW479.51 g/mol
LogP5.61
Rot. Bonds5

About N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine

N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine (PubChem CID 19744202) has the molecular formula C25H24F3N7 and a molecular weight of 479.51 g/mol. Its IUPAC name is N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine
PubChem CID19744202
Molecular FormulaC25H24F3N7
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC NameN-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine
SMILESFC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCCC2
InChIInChI=1S/C25H24F3N7/c26-25(27,28)24-30-21-10-4-2-1-3-9-20(21)22(31-24)29-15-16-11-13-17(14-12-16)18-7-5-6-8-19(18)23-32-34-35-33-23/h5-8,11-14H,1-4,9-10,15H2,(H,29,30,31)(H,32,33,34,35)
InChIKeyJANQYSKJYBKJKZ-UHFFFAOYSA-N
XLogP5.61
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.51
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine?
The IUPAC name of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine (CID 19744202) is N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine?
The canonical SMILES for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine is FC(F)(F)c1nc2c(c(NCc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)n1)CCCCCC2.
What is the InChIKey of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine?
The InChIKey is JANQYSKJYBKJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7/c26-25(27,28)24-30-21-10-4-2-1-3-9-20(21)22(31-24)29-15-16-11-13-17(14-12-16)18-7-5-6-8-19(18)23-32-34-35-33-23/h5-8,11-14H,1-4,9-10,15H2,(H,29,30,31)(H,32,33,34,35).
What are the key properties of N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine?
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine has a molecular weight of 479.51 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-4-amine is sourced from PubChem (CID 19744202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).