[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C50H56F3N11O3 — CID 144902874

IUPAC[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.C[C@@H]1CCCN(C(=O)c2ccccc2-n2nccn2)[C@@H]1CNc1nc2ccccc2o1.Cc1ccc(-c2ccccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H26F3N5O.C23H24N6O2.C2H6/c1-16-6-5-13-33(21(16)15-31-22-11-9-18(14-30-22)25(26,27)28)24(34)23-19(10-8-17(2)32-23)20-7-3-4-12-29-20;1-16-7-6-14-28(20(16)15-24-23-27-18-9-3-5-11-21(18)31-23)22(30)17-8-2-4-10-19(17)29-25-12-13-26-29;1-2/h3-4,7-12,14,16,21H,5-6,13,15H2,1-2H3,(H,30,31);2-5,8-13,16,20H,6-7,14-15H2,1H3,(H,24,27);1-2H3/t16-,21-;16-,20-;/m11./s1
InChIKeyMHCHOAUKSUNAQQ-LSUHWJSPSA-N
MW916.07 g/mol
LogP10.01
Rot. Bonds10

About [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 144902874) has the molecular formula C50H56F3N11O3 and a molecular weight of 916.07 g/mol. Its IUPAC name is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
PubChem CID144902874
Molecular FormulaC50H56F3N11O3
Molecular Weight916.07 g/mol
Exact Mass915.45
IUPAC Name[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
SMILESCC.C[C@@H]1CCCN(C(=O)c2ccccc2-n2nccn2)[C@@H]1CNc1nc2ccccc2o1.Cc1ccc(-c2ccccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C25H26F3N5O.C23H24N6O2.C2H6/c1-16-6-5-13-33(21(16)15-31-22-11-9-18(14-30-22)25(26,27)28)24(34)23-19(10-8-17(2)32-23)20-7-3-4-12-29-20;1-16-7-6-14-28(20(16)15-24-23-27-18-9-3-5-11-21(18)31-23)22(30)17-8-2-4-10-19(17)29-25-12-13-26-29;1-2/h3-4,7-12,14,16,21H,5-6,13,15H2,1-2H3,(H,30,31);2-5,8-13,16,20H,6-7,14-15H2,1H3,(H,24,27);1-2H3/t16-,21-;16-,20-;/m11./s1
InChIKeyMHCHOAUKSUNAQQ-LSUHWJSPSA-N
XLogP10.01
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500916.07
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

N-(5-{(1s)-1-[(5-Fluoro-1,3-Benzoxazol-2-Yl)amino]ethyl}-2-Methylphenyl)imidazo[1,2-A]pyridine-3-Carboxamide
CID 86763813
N-(2,2-Difluoro-2-((2R)-piperidin-2-YL)ethyl)-2-(2-(1H-1,2,4-triazol-1-YL)benzyl)(1,3)oxazolo(4,5-C)pyridin-4-amine
CID 5287492
N-[(1S,2S)-2-[(5-Fluoro-1,3-benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 122438723
(2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-tetrazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-amine
CID 10003356
(2,2-Difluoro-2-piperidin-2-yl-ethyl)-[2-(2-[1,2,4]triazol-1-yl-benzyl)-oxazolo[4,5-c]pyridin-4-yl]-amine
CID 10048823
N-[2,2-difluoro-2-(1-oxidopyridin-1-ium-2-yl)ethyl]-6-methyl-2-[[2-(1,2,4-triazol-1-yl)phenyl]methyl]-[1,3]oxazolo[4,5-c]pyridin-4-amine
CID 10457101
N-[4-(1,3-benzoxazol-2-ylmethylamino)-3,4-dioxo-1-phenylbutan-2-yl]-2-(3-phenylpyrazol-1-yl)pyridine-3-carboxamide
CID 53311694
6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
CID 118224427
N-[(1S,2S)-2-[(1,3-Benzoxazol-2-yl)amino]cyclopentyl]-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 118025611
5-amino-N-[[4-[[(2S)-1-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-4-cyclohexyl-1-oxobutan-2-yl]carbamoyl]phenyl]methyl]-1-phenylpyrazole-4-carboxamide
CID 162663166
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)-3-pyridinyl]methanone
CID 86270557
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 86270559

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 144902874) is [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is CC.C[C@@H]1CCCN(C(=O)c2ccccc2-n2nccn2)[C@@H]1CNc1nc2ccccc2o1.Cc1ccc(-c2ccccn2)c(C(=O)N2CCC[C@@H](C)[C@H]2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is MHCHOAUKSUNAQQ-LSUHWJSPSA-N. The full InChI is InChI=1S/C25H26F3N5O.C23H24N6O2.C2H6/c1-16-6-5-13-33(21(16)15-31-22-11-9-18(14-30-22)25(26,27)28)24(34)23-19(10-8-17(2)32-23)20-7-3-4-12-29-20;1-16-7-6-14-28(20(16)15-24-23-27-18-9-3-5-11-21(18)31-23)22(30)17-8-2-4-10-19(17)29-25-12-13-26-29;1-2/h3-4,7-12,14,16,21H,5-6,13,15H2,1-2H3,(H,30,31);2-5,8-13,16,20H,6-7,14-15H2,1H3,(H,24,27);1-2H3/t16-,21-;16-,20-;/m11./s1.
What are the key properties of [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?
[(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 916.07 g/mol, XLogP of 10.01, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2-[(1,3-benzoxazol-2-ylamino)methyl]-3-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone;ethane;(6-methyl-3-pyridin-2-yl-2-pyridinyl)-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 144902874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).