CID 67751380

C22H20F3N7Na — CID 67751380

IUPAC—
SMILESCCCc1cnc(C(F)(F)F)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Na]
InChIInChI=1S/C22H20F3N7.Na/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20;/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32);
InChIKeyDWDHKULHZZZSJD-UHFFFAOYSA-N
MW462.44 g/mol
LogP4.53
Rot. Bonds7

About CID 67751380

CID 67751380 (PubChem CID 67751380) has the molecular formula C22H20F3N7Na and a molecular weight of 462.44 g/mol.

Molecular Properties

Compound NameCID 67751380
PubChem CID67751380
Molecular FormulaC22H20F3N7Na
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name—
SMILESCCCc1cnc(C(F)(F)F)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Na]
InChIInChI=1S/C22H20F3N7.Na/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20;/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32);
InChIKeyDWDHKULHZZZSJD-UHFFFAOYSA-N
XLogP4.53
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)pyrimidin-4-amine
CID 19009708
[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methanol
CID 15657933
6-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)quinazolin-4-amine
CID 19779318
N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)thieno[3,2-d]pyrimidin-4-amine
CID 19787149
CID 67885779
CID 67885779
CID 70340213
CID 70340213
[4-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methylamino]-2-propylpyrimidin-5-yl]methanol
CID 67751599
8,8-difluoro-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-(trifluoromethyl)-6,7-dihydro-5H-quinazolin-4-amine
CID 19744182
5-[2-[4-[(3-tert-butyl-5-propyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903434
ethyl 2-methyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidine-5-carboxylate
CID 15658053
N'-[N-butyl-C-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbonimidoyl]-2,2-difluoropentanimidamide
CID 162576269
5-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-3H-[1,2,4]triazolo[1,5-c]pyrimidin-2-one
CID 69183934

Frequently Asked Questions

What is the IUPAC name of CID 67751380?
The IUPAC name of CID 67751380 (CID 67751380) is not available.
What is the SMILES notation for CID 67751380?
The canonical SMILES for CID 67751380 is CCCc1cnc(C(F)(F)F)nc1NCc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.[Na].
What is the InChIKey of CID 67751380?
The InChIKey is DWDHKULHZZZSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7.Na/c1-2-5-16-13-27-21(22(23,24)25)28-19(16)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20;/h3-4,6-11,13H,2,5,12H2,1H3,(H,26,27,28)(H,29,30,31,32);.
What are the key properties of CID 67751380?
CID 67751380 has a molecular weight of 462.44 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 67751380 is sourced from PubChem (CID 67751380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).