N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide

C20H20F3N5O4S — CID 24500537

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C20H20F3N5O4S/c1-12(18(29)24-11-13-4-9-16(30-2)17(10-13)31-3)33-19-25-26-27-28(19)14-5-7-15(8-6-14)32-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,29)
InChIKeyBZNFIHPNUOCIFR-UHFFFAOYSA-N
MW483.47 g/mol
LogP3.38
Rot. Bonds9

About N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide

N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 24500537) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID24500537
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C20H20F3N5O4S/c1-12(18(29)24-11-13-4-9-16(30-2)17(10-13)31-3)33-19-25-26-27-28(19)14-5-7-15(8-6-14)32-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,29)
InChIKeyBZNFIHPNUOCIFR-UHFFFAOYSA-N
XLogP3.38
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500535
(2S)-N-propyl-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 9382473
N-(2-methylpropyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500527
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-(2-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 55418579
(2S)-N-[(4-methoxyphenyl)methyl]-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 8684400
N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500542
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
(2R)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8682781
(2S)-2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]propanamide
CID 8858713
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 43025838
N-[4-(difluoromethoxy)phenyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 46815744

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (CID 24500537) is N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is COc1ccc(CNC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is BZNFIHPNUOCIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-12(18(29)24-11-13-4-9-16(30-2)17(10-13)31-3)33-19-25-26-27-28(19)14-5-7-15(8-6-14)32-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,29).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 483.47 g/mol, XLogP of 3.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 24500537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).