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

C21H18BrF6N3O — CID 178121201

IUPAC(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrF6N3O/c1-30(14-4-2-3-13(22)10-14)19(32)18-11-5-6-15(7-11)31(18)17-9-12(20(23,24)25)8-16(29-17)21(26,27)28/h2-4,8-11,15,18H,5-7H2,1H3/t11-,15+,18-/m0/s1
InChIKeyRTJPODNNCQXZNE-POHZPAGDSA-N
MW522.29 g/mol
LogP5.90
Rot. Bonds3

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

(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 178121201) has the molecular formula C21H18BrF6N3O and a molecular weight of 522.29 g/mol. Its IUPAC name is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
PubChem CID178121201
Molecular FormulaC21H18BrF6N3O
Molecular Weight522.29 g/mol
Exact Mass521.05
IUPAC Name(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
SMILESCN(C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(Br)c1
InChIInChI=1S/C21H18BrF6N3O/c1-30(14-4-2-3-13(22)10-14)19(32)18-11-5-6-15(7-11)31(18)17-9-12(20(23,24)25)8-16(29-17)21(26,27)28/h2-4,8-11,15,18H,5-7H2,1H3/t11-,15+,18-/m0/s1
InChIKeyRTJPODNNCQXZNE-POHZPAGDSA-N
XLogP5.90
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.29
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The IUPAC name of (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) is (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-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-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The canonical SMILES for (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is CN(C(=O)[C@@H]1[C@H]2CC[C@H](C2)N1c1cc(C(F)(F)F)cc(C(F)(F)F)n1)c1cccc(Br)c1.
What is the InChIKey of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
The InChIKey is RTJPODNNCQXZNE-POHZPAGDSA-N. The full InChI is InChI=1S/C21H18BrF6N3O/c1-30(14-4-2-3-13(22)10-14)19(32)18-11-5-6-15(7-11)31(18)17-9-12(20(23,24)25)8-16(29-17)21(26,27)28/h2-4,8-11,15,18H,5-7H2,1H3/t11-,15+,18-/m0/s1.
What are the key properties of (1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide?
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 522.29 g/mol, XLogP of 5.90, 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-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 178121201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).