N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide

C19H18F4N4OS — CID 11510152

IUPACN-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCC(C(F)(F)F)CC2)c(F)c1)c1cccnc1
InChIInChI=1S/C19H18F4N4OS/c20-15-10-14(25-18(29)26-17(28)12-2-1-7-24-11-12)3-4-16(15)27-8-5-13(6-9-27)19(21,22)23/h1-4,7,10-11,13H,5-6,8-9H2,(H2,25,26,28,29)
InChIKeyBBPMFJDBDQYPNP-UHFFFAOYSA-N
MW426.44 g/mol
LogP4.13
Rot. Bonds3

About N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide

N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide (PubChem CID 11510152) has the molecular formula C19H18F4N4OS and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide
PubChem CID11510152
Molecular FormulaC19H18F4N4OS
Molecular Weight426.44 g/mol
Exact Mass426.11
IUPAC NameN-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide
SMILESO=C(NC(=S)Nc1ccc(N2CCC(C(F)(F)F)CC2)c(F)c1)c1cccnc1
InChIInChI=1S/C19H18F4N4OS/c20-15-10-14(25-18(29)26-17(28)12-2-1-7-24-11-12)3-4-16(15)27-8-5-13(6-9-27)19(21,22)23/h1-4,7,10-11,13H,5-6,8-9H2,(H2,25,26,28,29)
InChIKeyBBPMFJDBDQYPNP-UHFFFAOYSA-N
XLogP4.13
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The IUPAC name of N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide (CID 11510152) is N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide is O=C(NC(=S)Nc1ccc(N2CCC(C(F)(F)F)CC2)c(F)c1)c1cccnc1.
What is the InChIKey of N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide?
The InChIKey is BBPMFJDBDQYPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F4N4OS/c20-15-10-14(25-18(29)26-17(28)12-2-1-7-24-11-12)3-4-16(15)27-8-5-13(6-9-27)19(21,22)23/h1-4,7,10-11,13H,5-6,8-9H2,(H2,25,26,28,29).
What are the key properties of N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide?
N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[4-(trifluoromethyl)piperidin-1-yl]phenyl]carbamothioyl]pyridine-3-carboxamide is sourced from PubChem (CID 11510152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).