N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide

C23H22ClF3N2O4 — CID 138626817

IUPACN-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC(NC(=O)c2cccc(OC(F)F)c2)C2CC1C2
InChIInChI=1S/C23H22ClF3N2O4/c24-17-5-4-15(9-18(17)25)32-11-21(30)28-19-10-20(14-6-13(19)7-14)29-22(31)12-2-1-3-16(8-12)33-23(26)27/h1-5,8-9,13-14,19-20,23H,6-7,10-11H2,(H,28,30)(H,29,31)/t13?,14?,19-,20?/m0/s1
InChIKeyJNQWOTDNORWTCH-MOZZUYQBSA-N
MW482.89 g/mol
LogP4.17
Rot. Bonds8

About N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide

N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide (PubChem CID 138626817) has the molecular formula C23H22ClF3N2O4 and a molecular weight of 482.89 g/mol. Its IUPAC name is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
PubChem CID138626817
Molecular FormulaC23H22ClF3N2O4
Molecular Weight482.89 g/mol
Exact Mass482.12
IUPAC NameN-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC(NC(=O)c2cccc(OC(F)F)c2)C2CC1C2
InChIInChI=1S/C23H22ClF3N2O4/c24-17-5-4-15(9-18(17)25)32-11-21(30)28-19-10-20(14-6-13(19)7-14)29-22(31)12-2-1-3-16(8-12)33-23(26)27/h1-5,8-9,13-14,19-20,23H,6-7,10-11H2,(H,28,30)(H,29,31)/t13?,14?,19-,20?/m0/s1
InChIKeyJNQWOTDNORWTCH-MOZZUYQBSA-N
XLogP4.17
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.89
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[(2R,4S)-4-[(7-chloro-1,2,3,4-tetrahydroquinolin-4-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626564
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-1-methyl-6-oxopyridine-3-carboxamide
CID 138626920
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[2-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]-3-(difluoromethoxy)benzamide
CID 55893056
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-4-cycloheptyl-3-ethyl-1,2-oxazolidine-5-carboxamide
CID 138627078
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013037
3-(difluoromethoxy)-N'-[2-(3,4-dimethylphenoxy)acetyl]benzohydrazide
CID 26846150

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide?
The IUPAC name of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide (CID 138626817) is N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide is O=C(COc1ccc(Cl)c(F)c1)N[C@H]1CC(NC(=O)c2cccc(OC(F)F)c2)C2CC1C2.
What is the InChIKey of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide?
The InChIKey is JNQWOTDNORWTCH-MOZZUYQBSA-N. The full InChI is InChI=1S/C23H22ClF3N2O4/c24-17-5-4-15(9-18(17)25)32-11-21(30)28-19-10-20(14-6-13(19)7-14)29-22(31)12-2-1-3-16(8-12)33-23(26)27/h1-5,8-9,13-14,19-20,23H,6-7,10-11H2,(H,28,30)(H,29,31)/t13?,14?,19-,20?/m0/s1.
What are the key properties of N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide?
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide has a molecular weight of 482.89 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide is sourced from PubChem (CID 138626817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).