3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide

C27H23ClF3N3O2 — CID 175458617

IUPAC3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCNC(=O)[C@H](N)Cc1ccccc1C#Cc1cccc(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C27H23ClF3N3O2/c1-16-17(10-11-18-6-3-4-7-19(18)12-24(32)26(36)33-2)8-5-9-23(16)25(35)34-22-14-20(27(29,30)31)13-21(28)15-22/h3-9,13-15,24H,12,32H2,1-2H3,(H,33,36)(H,34,35)/t24-/m1/s1
InChIKeyQHLSMJZRVJWZIB-XMMPIXPASA-N
MW513.95 g/mol
LogP4.94
Rot. Bonds5

About 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide

3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide (PubChem CID 175458617) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
PubChem CID175458617
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide
SMILESCNC(=O)[C@H](N)Cc1ccccc1C#Cc1cccc(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)c1C
InChIInChI=1S/C27H23ClF3N3O2/c1-16-17(10-11-18-6-3-4-7-19(18)12-24(32)26(36)33-2)8-5-9-23(16)25(35)34-22-14-20(27(29,30)31)13-21(28)15-22/h3-9,13-15,24H,12,32H2,1-2H3,(H,33,36)(H,34,35)/t24-/m1/s1
InChIKeyQHLSMJZRVJWZIB-XMMPIXPASA-N
XLogP4.94
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.95
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 85472840
(2S)-2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]pentanamide
CID 107570754
4-amino-5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116699614
N-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxy-3-methylbenzamide
CID 57459273
2-benzyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2399730
4-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]-5-methylthiophene-2-carboxamide
CID 116698668
2-(aminomethyl)-N-(3,5-dichlorophenyl)benzamide
CID 82546015
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
2-methyl-3-[[(2S)-2-phenylpropanoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 124680099
N-(3,5-dichlorophenyl)-2-(3-hydroxyprop-1-ynyl)benzamide
CID 60816523
2-amino-N-[3-chloro-5-(trifluoromethyl)phenyl]acetamide
CID 116699767

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The IUPAC name of 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide (CID 175458617) is 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The canonical SMILES for 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide is CNC(=O)[C@H](N)Cc1ccccc1C#Cc1cccc(C(=O)Nc2cc(Cl)cc(C(F)(F)F)c2)c1C.
What is the InChIKey of 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
The InChIKey is QHLSMJZRVJWZIB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c1-16-17(10-11-18-6-3-4-7-19(18)12-24(32)26(36)33-2)8-5-9-23(16)25(35)34-22-14-20(27(29,30)31)13-21(28)15-22/h3-9,13-15,24H,12,32H2,1-2H3,(H,33,36)(H,34,35)/t24-/m1/s1.
What are the key properties of 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide?
3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide has a molecular weight of 513.95 g/mol, XLogP of 4.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(2R)-2-amino-3-(methylamino)-3-oxopropyl]phenyl]ethynyl]-N-[3-chloro-5-(trifluoromethyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 175458617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).