N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H25ClF3N5OS — CID 46694389

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C2CC2)CC1
InChIInChI=1S/C21H25ClF3N5OS/c1-12-7-9-29(10-8-12)19-27-28-20(30(19)15-4-5-15)32-13(2)18(31)26-17-6-3-14(22)11-16(17)21(23,24)25/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,26,31)
InChIKeyIBBVJZNPTXESAV-UHFFFAOYSA-N
MW487.98 g/mol
LogP5.64
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 46694389) has the molecular formula C21H25ClF3N5OS and a molecular weight of 487.98 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID46694389
Molecular FormulaC21H25ClF3N5OS
Molecular Weight487.98 g/mol
Exact Mass487.14
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C2CC2)CC1
InChIInChI=1S/C21H25ClF3N5OS/c1-12-7-9-29(10-8-12)19-27-28-20(30(19)15-4-5-15)32-13(2)18(31)26-17-6-3-14(22)11-16(17)21(23,24)25/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,26,31)
InChIKeyIBBVJZNPTXESAV-UHFFFAOYSA-N
XLogP5.64
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 55496364
N-(5-chloro-2-methylphenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46694391
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55496598
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24600704
(2S)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 40803822
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylsulfanylphenyl)propanamide
CID 55486404
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 16604159
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpropanamide
CID 51319340
N-(4-bromophenyl)-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 46688468
N-(4-chlorophenyl)-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 18269234
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 24573504
N-(4-chloro-2-fluorophenyl)-2-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 84997717

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 46694389) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC1CCN(c2nnc(SC(C)C(=O)Nc3ccc(Cl)cc3C(F)(F)F)n2C2CC2)CC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is IBBVJZNPTXESAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N5OS/c1-12-7-9-29(10-8-12)19-27-28-20(30(19)15-4-5-15)32-13(2)18(31)26-17-6-3-14(22)11-16(17)21(23,24)25/h3,6,11-13,15H,4-5,7-10H2,1-2H3,(H,26,31).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 487.98 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 46694389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).