N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide

C22H19Cl2F2N3O4 — CID 155265175

IUPACN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3ccc(C(F)F)cn3)(C2)C[C@@H]1O
InChIInChI=1S/C22H19Cl2F2N3O4/c23-14-3-2-13(5-15(14)24)33-10-18(31)28-19-12-6-22(7-12,8-17(19)30)29-21(32)16-4-1-11(9-27-16)20(25)26/h1-5,9,17,20,30H,6-8,10H2,(H,28,31)(H,29,32)/t17-/m0/s1
InChIKeyUKPFGIGZRAAOEC-KRWDZBQOSA-N
MW498.31 g/mol
LogP3.80
Rot. Bonds7

About N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide

N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide (PubChem CID 155265175) has the molecular formula C22H19Cl2F2N3O4 and a molecular weight of 498.31 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
PubChem CID155265175
Molecular FormulaC22H19Cl2F2N3O4
Molecular Weight498.31 g/mol
Exact Mass497.07
IUPAC NameN-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3ccc(C(F)F)cn3)(C2)C[C@@H]1O
InChIInChI=1S/C22H19Cl2F2N3O4/c23-14-3-2-13(5-15(14)24)33-10-18(31)28-19-12-6-22(7-12,8-17(19)30)29-21(32)16-4-1-11(9-27-16)20(25)26/h1-5,9,17,20,30H,6-8,10H2,(H,28,31)(H,29,32)/t17-/m0/s1
InChIKeyUKPFGIGZRAAOEC-KRWDZBQOSA-N
XLogP3.80
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.31
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 155264543
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-6-(difluoromethyl)pyridine-3-carboxamide
CID 155264640
N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
CID 155264592
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
CID 155264963
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 155264457
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-methoxypyridine-2-carboxamide
CID 155123595
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-5-cyanopyridine-2-carboxamide
CID 155123573
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-1-bicyclo[2.2.2]octanyl]-5-methylpyrazine-2-carboxamide
CID 159152853
N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-5-ethylpyrazine-2-carboxamide
CID 151006810
N-[3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-phenylpyridine-2-carboxamide
CID 157221769
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide (CID 155265175) is N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide is O=C(COc1ccc(Cl)c(Cl)c1)NC1=C2CC(NC(=O)c3ccc(C(F)F)cn3)(C2)C[C@@H]1O.
What is the InChIKey of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide?
The InChIKey is UKPFGIGZRAAOEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19Cl2F2N3O4/c23-14-3-2-13(5-15(14)24)33-10-18(31)28-19-12-6-22(7-12,8-17(19)30)29-21(32)16-4-1-11(9-27-16)20(25)26/h1-5,9,17,20,30H,6-8,10H2,(H,28,31)(H,29,32)/t17-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide?
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide has a molecular weight of 498.31 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 155265175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).