N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid

C19H18ClF3N2O3 — CID 129137241

IUPACN-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C[C@H]2CCN2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-15-7-1-12(2-8-15)11-16-9-10-19-16;3-2(4,5)1(6)7/h1-8,16,19H,9-11H2,(H,20,21);(H,6,7)/t16-;/m1./s1
InChIKeySBKAQYNFQMFVBO-PKLMIRHRSA-N
MW414.81 g/mol
LogP4.13
Rot. Bonds4

About N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid

N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 129137241) has the molecular formula C19H18ClF3N2O3 and a molecular weight of 414.81 g/mol. Its IUPAC name is N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
PubChem CID129137241
Molecular FormulaC19H18ClF3N2O3
Molecular Weight414.81 g/mol
Exact Mass414.10
IUPAC NameN-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(C[C@H]2CCN2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H17ClN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-15-7-1-12(2-8-15)11-16-9-10-19-16;3-2(4,5)1(6)7/h1-8,16,19H,9-11H2,(H,20,21);(H,6,7)/t16-;/m1./s1
InChIKeySBKAQYNFQMFVBO-PKLMIRHRSA-N
XLogP4.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-[[(3R)-pyrrolidin-3-yl]methyl]phenyl]benzamide
CID 124566275
4-chloro-N-[4-(2-pyrrolidin-2-ylethyl)phenyl]benzamide
CID 53251569
4-(chloromethyl)-N-(4-chlorophenyl)benzamide
CID 43333316
4-chloro-N-[4-[2-[(3R)-pyrrolidin-3-yl]ethyl]phenyl]benzamide
CID 124566306
N-(4-chlorophenyl)-4-(iodomethyl)benzamide
CID 147537522
(2R)-N-[4-[(4-chlorobenzoyl)amino]phenyl]pyrrolidine-2-carboxamide
CID 95376963
N-(4-chlorophenyl)-4-[[4-[(3-cyanophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44530010
N-[4-[1-(butylcarbamoyl)cyclopropyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid
CID 146062423
N-[4-[(4-chlorobenzoyl)amino]phenyl]piperidine-4-carboxamide;hydrochloride
CID 119302107
3-[[4-[[4-(4-chlorophenyl)benzoyl]amino]phenyl]methyl]piperidine-1-carboxylic acid
CID 69497348
4-chloro-N-[4-[(4-methylpiperidin-1-yl)methyl]phenyl]benzamide
CID 108760627
N-(4-chlorophenyl)-4-(2-pyrrolidin-1-ylethyl)benzamide
CID 70967822

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid (CID 129137241) is N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(C[C@H]2CCN2)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is SBKAQYNFQMFVBO-PKLMIRHRSA-N. The full InChI is InChI=1S/C17H17ClN2O.C2HF3O2/c18-14-5-3-13(4-6-14)17(21)20-15-7-1-12(2-8-15)11-16-9-10-19-16;3-2(4,5)1(6)7/h1-8,16,19H,9-11H2,(H,20,21);(H,6,7)/t16-;/m1./s1.
What are the key properties of N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 414.81 g/mol, XLogP of 4.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-azetidin-2-yl]methyl]phenyl]-4-chlorobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 129137241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).