[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C42H34Cl2F3N7O4 — CID 157216350

IUPAC[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1-c1cccnc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1.O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C23H19ClN4O2.C19H15ClF3N3O2/c24-16-7-8-20-21(12-16)30-23(27-20)26-17-9-11-28(14-17)22(29)19-6-2-1-5-18(19)15-4-3-10-25-13-15;20-11-5-6-15-16(9-11)28-18(25-15)24-12-7-8-26(10-12)17(27)13-3-1-2-4-14(13)19(21,22)23/h1-8,10,12-13,17H,9,11,14H2,(H,26,27);1-6,9,12H,7-8,10H2,(H,24,25)/t17-;12-/m11/s1
InChIKeyASLQXMZPACRDGF-DMIYZGGPSA-N
MW828.68 g/mol
LogP9.70
Rot. Bonds7

About [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 157216350) has the molecular formula C42H34Cl2F3N7O4 and a molecular weight of 828.68 g/mol. Its IUPAC name is [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID157216350
Molecular FormulaC42H34Cl2F3N7O4
Molecular Weight828.68 g/mol
Exact Mass827.20
IUPAC Name[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccccc1-c1cccnc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1.O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1
InChIInChI=1S/C23H19ClN4O2.C19H15ClF3N3O2/c24-16-7-8-20-21(12-16)30-23(27-20)26-17-9-11-28(14-17)22(29)19-6-2-1-5-18(19)15-4-3-10-25-13-15;20-11-5-6-15-16(9-11)28-18(25-15)24-12-7-8-26(10-12)17(27)13-3-1-2-4-14(13)19(21,22)23/h1-8,10,12-13,17H,9,11,14H2,(H,26,27);1-6,9,12H,7-8,10H2,(H,24,25)/t17-;12-/m11/s1
InChIKeyASLQXMZPACRDGF-DMIYZGGPSA-N
XLogP9.70
TPSA129.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500828.68
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11431993
N-[1-(5-chloropyridin-2-yl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-1,3-benzoxazol-2-amine
CID 16743403
9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 67251896
US10323029, Generic formula 52759
CID 121264374
US10323029, Generic formula 52749
CID 130288166
US10323029, Generic formula 52764
CID 130288381
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-(pyridin-2-ylmethyl)-1,4-dihydropyrimidine-5-carboxamide
CID 156898941
US10323029, Generic formula 52767
CID 121264303
US10323029, Generic formula 52771
CID 121264312
US10323029, Generic formula 52773
CID 130289315
((2S,3R)-2-(((5-Chlorobenzo[d]oxazol-2-yl)amino)methyl)-3-methylpiperidin-1-yl)(5-methyl-2-(6-methylpyridin-3-yl)phenyl)methanone
CID 117727819
US9896452, Ex. A10
CID 117728062

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 157216350) is [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is O=C(c1ccccc1-c1cccnc1)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1.O=C(c1ccccc1C(F)(F)F)N1CC[C@@H](Nc2nc3ccc(Cl)cc3o2)C1.
What is the InChIKey of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is ASLQXMZPACRDGF-DMIYZGGPSA-N. The full InChI is InChI=1S/C23H19ClN4O2.C19H15ClF3N3O2/c24-16-7-8-20-21(12-16)30-23(27-20)26-17-9-11-28(14-17)22(29)19-6-2-1-5-18(19)15-4-3-10-25-13-15;20-11-5-6-15-16(9-11)28-18(25-15)24-12-7-8-26(10-12)17(27)13-3-1-2-4-14(13)19(21,22)23/h1-8,10,12-13,17H,9,11,14H2,(H,26,27);1-6,9,12H,7-8,10H2,(H,24,25)/t17-;12-/m11/s1.
What are the key properties of [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 828.68 g/mol, XLogP of 9.70, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-(2-pyridin-3-ylphenyl)methanone;[(3R)-3-[(6-chloro-1,3-benzoxazol-2-yl)amino]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 157216350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).