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

C22H21F6N3O — CID 178121312

IUPAC(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ccccc1N(C)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C22H21F6N3O/c1-12-5-3-4-6-16(12)30(2)20(32)19-13-7-8-15(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-6,10-11,13,15,19H,7-9H2,1-2H3/t13-,15+,19-/m0/s1
InChIKeyUYPIBMABNGXWCZ-OHNRDTAOSA-N
MW457.42 g/mol
LogP5.45
Rot. Bonds3

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

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 178121312) has the molecular formula C22H21F6N3O and a molecular weight of 457.42 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID178121312
Molecular FormulaC22H21F6N3O
Molecular Weight457.42 g/mol
Exact Mass457.16
IUPAC Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ccccc1N(C)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C22H21F6N3O/c1-12-5-3-4-6-16(12)30(2)20(32)19-13-7-8-15(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-6,10-11,13,15,19H,7-9H2,1-2H3/t13-,15+,19-/m0/s1
InChIKeyUYPIBMABNGXWCZ-OHNRDTAOSA-N
XLogP5.45
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.42
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 178121312) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide.
What is the SMILES notation for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1ccccc1N(C)C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1.
What is the InChIKey of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is UYPIBMABNGXWCZ-OHNRDTAOSA-N. The full InChI is InChI=1S/C22H21F6N3O/c1-12-5-3-4-6-16(12)30(2)20(32)19-13-7-8-15(9-13)31(19)18-11-14(21(23,24)25)10-17(29-18)22(26,27)28/h3-6,10-11,13,15,19H,7-9H2,1-2H3/t13-,15+,19-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 457.42 g/mol, XLogP of 5.45, 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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).