N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H23F2N5OS — CID 43018023

IUPACN-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3cc(F)ccc3F)nnc2N2CCCC2)cc1
InChIInChI=1S/C22H23F2N5OS/c1-14-5-8-17(9-6-14)29-21(28-11-3-4-12-28)26-27-22(29)31-15(2)20(30)25-19-13-16(23)7-10-18(19)24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,25,30)
InChIKeyRIGMXWNPJUKWKY-UHFFFAOYSA-N
MW443.52 g/mol
LogP4.57
Rot. Bonds6

About N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43018023) has the molecular formula C22H23F2N5OS and a molecular weight of 443.52 g/mol. Its IUPAC name is N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43018023
Molecular FormulaC22H23F2N5OS
Molecular Weight443.52 g/mol
Exact Mass443.16
IUPAC NameN-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(-n2c(SC(C)C(=O)Nc3cc(F)ccc3F)nnc2N2CCCC2)cc1
InChIInChI=1S/C22H23F2N5OS/c1-14-5-8-17(9-6-14)29-21(28-11-3-4-12-28)26-27-22(29)31-15(2)20(30)25-19-13-16(23)7-10-18(19)24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,25,30)
InChIKeyRIGMXWNPJUKWKY-UHFFFAOYSA-N
XLogP4.57
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,5-difluorophenyl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500115
N-(2-ethoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55425639
(2R)-N-carbamoyl-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40669067
N-(3-acetylphenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609912
(2S)-N-(tert-butylcarbamoyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 25359408
N-(2-methoxy-5-nitrophenyl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46609151
2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 43032230
2-[[4-(4-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 46608831
N-(1,1-dioxothiolan-3-yl)-2-[[4-(4-methylphenyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24500565
N-[(4-methylphenyl)methyl]-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24500124
N-(2,5-difluorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46624535
N-(3-methyl-1,2-oxazol-5-yl)-2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24604189

Frequently Asked Questions

What is the IUPAC name of N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43018023) is N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(-n2c(SC(C)C(=O)Nc3cc(F)ccc3F)nnc2N2CCCC2)cc1.
What is the InChIKey of N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RIGMXWNPJUKWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N5OS/c1-14-5-8-17(9-6-14)29-21(28-11-3-4-12-28)26-27-22(29)31-15(2)20(30)25-19-13-16(23)7-10-18(19)24/h5-10,13,15H,3-4,11-12H2,1-2H3,(H,25,30).
What are the key properties of N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 443.52 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-difluorophenyl)-2-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43018023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).