N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

C19H17F3N2O3S — CID 87052824

IUPACN-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1OC(F)(F)F)c1cccs1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)27-15-5-2-1-4-13(15)18(26)24-10-11-8-12(24)9-14(11)23-17(25)16-6-3-7-28-16/h1-7,11-12,14H,8-10H2,(H,23,25)/t11-,12-,14-/m0/s1
InChIKeyGHMNDEMZFAFPQS-OBJOEFQTSA-N
MW410.42 g/mol
LogP3.68
Rot. Bonds4

About N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide

N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (PubChem CID 87052824) has the molecular formula C19H17F3N2O3S and a molecular weight of 410.42 g/mol. Its IUPAC name is N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
PubChem CID87052824
Molecular FormulaC19H17F3N2O3S
Molecular Weight410.42 g/mol
Exact Mass410.09
IUPAC NameN-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1OC(F)(F)F)c1cccs1
InChIInChI=1S/C19H17F3N2O3S/c20-19(21,22)27-15-5-2-1-4-13(15)18(26)24-10-11-8-12(24)9-14(11)23-17(25)16-6-3-7-28-16/h1-7,11-12,14H,8-10H2,(H,23,25)/t11-,12-,14-/m0/s1
InChIKeyGHMNDEMZFAFPQS-OBJOEFQTSA-N
XLogP3.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,4-dimethoxybenzoyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602235
N-[(1S,4S,5S)-2-(isoquinoline-1-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052826
N-[2-(2-ethoxyacetyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156602249
N-[2-(1-methylindazole-3-carbonyl)-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 156601660
(1S,4S,5S)-N-(4-acetylphenyl)-5-(thiophene-2-carbonylamino)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 71836814
N-[(1S,4S,5S)-2-[2-(4-ethoxyphenyl)acetyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide
CID 87052842
N-[2-[2-(trifluoromethyl)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]methanesulfonamide
CID 156601673
N-[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 139080265
N-[1-(2-methoxybenzoyl)piperidin-4-yl]thiophene-2-carboxamide
CID 110820518
N-[2-(trifluoromethyl)cyclohexyl]thiophene-2-carboxamide
CID 60722498
N-[(2S,3R)-2-methyloxolan-3-yl]-2-(trifluoromethoxy)benzamide
CID 97333881
N-[4-chloro-2-(trifluoromethoxy)phenyl]thiophene-2-carboxamide
CID 2741510

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide (CID 87052824) is N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@@H]2C[C@H]1CN2C(=O)c1ccccc1OC(F)(F)F)c1cccs1.
What is the InChIKey of N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
The InChIKey is GHMNDEMZFAFPQS-OBJOEFQTSA-N. The full InChI is InChI=1S/C19H17F3N2O3S/c20-19(21,22)27-15-5-2-1-4-13(15)18(26)24-10-11-8-12(24)9-14(11)23-17(25)16-6-3-7-28-16/h1-7,11-12,14H,8-10H2,(H,23,25)/t11-,12-,14-/m0/s1.
What are the key properties of N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide?
N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide has a molecular weight of 410.42 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4S,5S)-2-[2-(trifluoromethoxy)benzoyl]-2-azabicyclo[2.2.1]heptan-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 87052824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).