(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide

About (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide (PubChem CID 178121118) has the molecular formula C22H21F6N3S and a molecular weight of 473.49 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide.

Molecular Properties

Compound Name	(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
PubChem CID	178121118
Molecular Formula	C22H21F6N3S
Molecular Weight	473.49 g/mol
Exact Mass	473.14
IUPAC Name	(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
SMILES	Cc1cccc(N(C)C(=S)[C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1
InChI	InChI=1S/C22H21F6N3S/c1-12-4-3-5-15(8-12)30(2)20(32)19-13-6-7-16(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-5,8,10-11,13,16,19H,6-7,9H2,1-2H3/t13-,16+,19-/m0/s1
InChIKey	BCSMJLWNYRWXIW-CRFBAAHOSA-N
XLogP	6.25
TPSA	19.37 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide?

The IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide (CID 178121118) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide.

What is the SMILES notation for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide?

The canonical SMILES for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide is Cc1cccc(N(C)C(=S)[C@@H]2[C@H]3CC[C@H](C3)N2c2cc(C(F)(F)F)cc(C(F)(F)F)n2)c1.

What is the InChIKey of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide?

The InChIKey is BCSMJLWNYRWXIW-CRFBAAHOSA-N. The full InChI is InChI=1S/C22H21F6N3S/c1-12-4-3-5-15(8-12)30(2)20(32)19-13-6-7-16(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-5,8,10-11,13,16,19H,6-7,9H2,1-2H3/t13-,16+,19-/m0/s1.

What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide?

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide has a molecular weight of 473.49 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide is sourced from PubChem (CID 178121118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).