N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide

C20H18F3N3O3 — CID 87052683

IUPACN-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)c1cccc(OC(F)(F)F)c1)C2)c1cccnc1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-15-5-1-3-13(9-15)19(28)26-11-12-7-16(17(26)8-12)25-18(27)14-4-2-6-24-10-14/h1-6,9-10,12,16-17H,7-8,11H2,(H,25,27)/t12-,16+,17-/m1/s1
InChIKeyJKIIYNQRZLKNQI-OAUYIBNBSA-N
MW405.38 g/mol
LogP3.01
Rot. Bonds4

About N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide

N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide (PubChem CID 87052683) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
PubChem CID87052683
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC NameN-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)c1cccc(OC(F)(F)F)c1)C2)c1cccnc1
InChIInChI=1S/C20H18F3N3O3/c21-20(22,23)29-15-5-1-3-13(9-15)19(28)26-11-12-7-16(17(26)8-12)25-18(27)14-4-2-6-24-10-14/h1-6,9-10,12,16-17H,7-8,11H2,(H,25,27)/t12-,16+,17-/m1/s1
InChIKeyJKIIYNQRZLKNQI-OAUYIBNBSA-N
XLogP3.01
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R,4R,6S)-2-[3-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052678
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601591
N-[(1R,4R,6S)-2-(6-methylpyridine-3-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 86771638
N-[2-(1-methylpyrrole-2-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156602037
N-[(1R,4R,6S)-2-(furan-2-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052675
N-[2-(5-chloro-2-methoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 156601593
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602136
N-[(1R,4R,6S)-2-(3,5-difluorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide
CID 87052706
N-[2-(3,5-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]pyridine-3-carboxamide
CID 156601654
N-[2-(1,3-benzodioxole-5-carbonyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156601577
N-[2-(4-ethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]benzamide
CID 156602098
N-[2-(3-fluoro-4-methylbenzoyl)-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-sulfonamide
CID 156602000

Frequently Asked Questions

What is the IUPAC name of N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide (CID 87052683) is N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide is O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)c1cccc(OC(F)(F)F)c1)C2)c1cccnc1.
What is the InChIKey of N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide?
The InChIKey is JKIIYNQRZLKNQI-OAUYIBNBSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c21-20(22,23)29-15-5-1-3-13(9-15)19(28)26-11-12-7-16(17(26)8-12)25-18(27)14-4-2-6-24-10-14/h1-6,9-10,12,16-17H,7-8,11H2,(H,25,27)/t12-,16+,17-/m1/s1.
What are the key properties of N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide?
N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide has a molecular weight of 405.38 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4R,6S)-2-[3-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87052683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).