(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C23H26FN5OS — CID 40795786

IUPAC(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H26FN5OS/c1-16(22(30)26-15-17-5-3-2-4-6-17)31-23-28-27-21(18-11-13-25-14-12-18)29(23)20-9-7-19(24)8-10-20/h7-14,16-17H,2-6,15H2,1H3,(H,26,30)/t16-/m1/s1
InChIKeyYARDKXBKZUHVNT-MRXNPFEDSA-N
MW439.56 g/mol
LogP4.65
Rot. Bonds7

About (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 40795786) has the molecular formula C23H26FN5OS and a molecular weight of 439.56 g/mol. Its IUPAC name is (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID40795786
Molecular FormulaC23H26FN5OS
Molecular Weight439.56 g/mol
Exact Mass439.18
IUPAC Name(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1
InChIInChI=1S/C23H26FN5OS/c1-16(22(30)26-15-17-5-3-2-4-6-17)31-23-28-27-21(18-11-13-25-14-12-18)29(23)20-9-7-19(24)8-10-20/h7-14,16-17H,2-6,15H2,1H3,(H,26,30)/t16-/m1/s1
InChIKeyYARDKXBKZUHVNT-MRXNPFEDSA-N
XLogP4.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7239979
N-(3,5-dichlorophenyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 16513964
2-[[4-(4-ethoxyphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-ethylpropanamide
CID 17423108
(2S)-N-(cyclohexylmethyl)-2-[[5-(2-methylfuran-3-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40567768
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 41179827
(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8722701
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 16514033
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(cyclohexylmethyl)propanamide
CID 7989752
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexylpropanamide
CID 42974274
2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 16514010
(2R)-2-[[4,5-bis(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2488106
N-(3-fluorophenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24559199

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 40795786) is (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is C[C@@H](Sc1nnc(-c2ccncc2)n1-c1ccc(F)cc1)C(=O)NCC1CCCCC1.
What is the InChIKey of (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is YARDKXBKZUHVNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26FN5OS/c1-16(22(30)26-15-17-5-3-2-4-6-17)31-23-28-27-21(18-11-13-25-14-12-18)29(23)20-9-7-19(24)8-10-20/h7-14,16-17H,2-6,15H2,1H3,(H,26,30)/t16-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 439.56 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylmethyl)-2-[[4-(4-fluorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 40795786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).