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

C19H18F3N5O4S — CID 24500535

IUPACN-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C19H18F3N5O4S/c1-11(17(28)23-12-4-9-15(29-2)16(10-12)30-3)32-18-24-25-26-27(18)13-5-7-14(8-6-13)31-19(20,21)22/h4-11H,1-3H3,(H,23,28)
InChIKeyUJIYAMRMRUZDHR-UHFFFAOYSA-N
MW469.45 g/mol
LogP3.70
Rot. Bonds8

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

N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (PubChem CID 24500535) has the molecular formula C19H18F3N5O4S and a molecular weight of 469.45 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
PubChem CID24500535
Molecular FormulaC19H18F3N5O4S
Molecular Weight469.45 g/mol
Exact Mass469.10
IUPAC NameN-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
SMILESCOc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC
InChIInChI=1S/C19H18F3N5O4S/c1-11(17(28)23-12-4-9-15(29-2)16(10-12)30-3)32-18-24-25-26-27(18)13-5-7-14(8-6-13)31-19(20,21)22/h4-11H,1-3H3,(H,23,28)
InChIKeyUJIYAMRMRUZDHR-UHFFFAOYSA-N
XLogP3.70
TPSA100.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-methoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500522
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
N-[(3,4-dimethoxyphenyl)methyl]-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500537
2-[1-(3-acetamidophenyl)tetrazol-5-yl]sulfanyl-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 46572473
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 24500542
2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-naphthalen-2-ylpropanamide
CID 18289109
(2R)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide
CID 8971274
(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
(2S)-N-(3-methoxyphenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylpropanamide
CID 7464728
(2R)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanyl-N-phenylpropanamide
CID 2618654

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide (CID 24500535) is N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is COc1ccc(NC(=O)C(C)Sc2nnnn2-c2ccc(OC(F)(F)F)cc2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
The InChIKey is UJIYAMRMRUZDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O4S/c1-11(17(28)23-12-4-9-15(29-2)16(10-12)30-3)32-18-24-25-26-27(18)13-5-7-14(8-6-13)31-19(20,21)22/h4-11H,1-3H3,(H,23,28).
What are the key properties of N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide?
N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide has a molecular weight of 469.45 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-2-[1-[4-(trifluoromethoxy)phenyl]tetrazol-5-yl]sulfanylpropanamide is sourced from PubChem (CID 24500535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).