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

C21H19F6N3O — CID 178121218

IUPAC(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C21H19F6N3O/c1-11-4-2-3-5-15(11)28-19(31)18-12-6-7-14(8-12)30(18)17-10-13(20(22,23)24)9-16(29-17)21(25,26)27/h2-5,9-10,12,14,18H,6-8H2,1H3,(H,28,31)/t12-,14+,18-/m0/s1
InChIKeyPDLWABVHNVXXTD-WRSAYESZSA-N
MW443.39 g/mol
LogP5.42
Rot. Bonds3

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

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 178121218) has the molecular formula C21H19F6N3O and a molecular weight of 443.39 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID178121218
Molecular FormulaC21H19F6N3O
Molecular Weight443.39 g/mol
Exact Mass443.14
IUPAC Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCc1ccccc1NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1
InChIInChI=1S/C21H19F6N3O/c1-11-4-2-3-5-15(11)28-19(31)18-12-6-7-14(8-12)30(18)17-10-13(20(22,23)24)9-16(29-17)21(25,26)27/h2-5,9-10,12,14,18H,6-8H2,1H3,(H,28,31)/t12-,14+,18-/m0/s1
InChIKeyPDLWABVHNVXXTD-WRSAYESZSA-N
XLogP5.42
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121141
(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
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methylphenyl)pyrimidin-4-one
CID 178121197
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1R,2S,4R,5S)-N-(2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 685768
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane
CID 178121108
(1R,2R,4S)-N-(2-methylphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878067
N-(2-methylphenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 142445131
cis-(1S,3R)-3-[(2-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 91900837
1-N-(2,3-dimethylphenyl)-2-N-[2-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109141940

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 178121218) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-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-(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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is Cc1ccccc1NC(=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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is PDLWABVHNVXXTD-WRSAYESZSA-N. The full InChI is InChI=1S/C21H19F6N3O/c1-11-4-2-3-5-15(11)28-19(31)18-12-6-7-14(8-12)30(18)17-10-13(20(22,23)24)9-16(29-17)21(25,26)27/h2-5,9-10,12,14,18H,6-8H2,1H3,(H,28,31)/t12-,14+,18-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 443.39 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 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-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).