N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide

C18H19ClF3N5OS — CID 155416902

IUPACN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C18H19ClF3N5OS/c1-10(2)16(28)27-14-7-11(3-4-24-14)15(23)25-5-6-29-17-13(19)8-12(9-26-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25)(H,24,27,28)
InChIKeyJDWVRDAFZSXCPN-UHFFFAOYSA-N
MW445.90 g/mol
LogP4.24
Rot. Bonds7

About N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide

N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide (PubChem CID 155416902) has the molecular formula C18H19ClF3N5OS and a molecular weight of 445.90 g/mol. Its IUPAC name is N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide
PubChem CID155416902
Molecular FormulaC18H19ClF3N5OS
Molecular Weight445.90 g/mol
Exact Mass445.10
IUPAC NameN-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1
InChIInChI=1S/C18H19ClF3N5OS/c1-10(2)16(28)27-14-7-11(3-4-24-14)15(23)25-5-6-29-17-13(19)8-12(9-26-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25)(H,24,27,28)
InChIKeyJDWVRDAFZSXCPN-UHFFFAOYSA-N
XLogP4.24
TPSA93.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.90
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]acetamide
CID 155416866
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butanoyl]-2-pyridinyl]-2-methylpropanamide
CID 159112779
N-[1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 153311479
N-[4-[N'-[(2R)-1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]carbamimidoyl]-2-pyridinyl]cyclopropanecarboxamide
CID 155416899
3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]pyridine-4-carboxamide
CID 150906079
N-[4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoyl]-6-methyl-2-pyridinyl]acetamide
CID 157106749
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethanamine;hydrochloride
CID 43810441
3-chloro-2-ethylsulfanyl-5-(trifluoromethyl)pyridine
CID 112776146
N-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
CID 67510384
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]-2-(3-methylphenoxy)propanamide
CID 16579332
N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propyl]-2-methylpropan-1-amine
CID 62578481
2-(2-methylpropanoylamino)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
CID 162566186

Frequently Asked Questions

What is the IUPAC name of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide?
The IUPAC name of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide (CID 155416902) is N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide is CC(C)C(=O)Nc1cc(/C(N)=N/CCSc2ncc(C(F)(F)F)cc2Cl)ccn1.
What is the InChIKey of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide?
The InChIKey is JDWVRDAFZSXCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3N5OS/c1-10(2)16(28)27-14-7-11(3-4-24-14)15(23)25-5-6-29-17-13(19)8-12(9-26-17)18(20,21)22/h3-4,7-10H,5-6H2,1-2H3,(H2,23,25)(H,24,27,28).
What are the key properties of N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide?
N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide has a molecular weight of 445.90 g/mol, XLogP of 4.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N'-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]ethyl]carbamimidoyl]-2-pyridinyl]-2-methylpropanamide is sourced from PubChem (CID 155416902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).