[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

C48H48F3N11O3 — CID 123470594

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2cc(CC3CCCN(C(=O)c4ccccc4-n4nccn4)C3CNc3nc4ccccc4o3)ccn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C48H48F3N11O3/c1-30-9-7-23-60(40(30)28-54-43-18-16-34(27-53-43)48(49,50)51)46(64)44-35(17-15-31(2)58-44)38-26-32(19-20-52-38)25-33-10-8-24-61(41(33)29-55-47-59-37-12-4-6-14-42(37)65-47)45(63)36-11-3-5-13-39(36)62-56-21-22-57-62/h3-6,11-22,26-27,30,33,40-41H,7-10,23-25,28-29H2,1-2H3,(H,53,54)(H,55,59)
InChIKeyJJUSLDIVGQVOQG-UHFFFAOYSA-N
MW883.98 g/mol
LogP8.52
Rot. Bonds12

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 123470594) has the molecular formula C48H48F3N11O3 and a molecular weight of 883.98 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID123470594
Molecular FormulaC48H48F3N11O3
Molecular Weight883.98 g/mol
Exact Mass883.39
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-c2cc(CC3CCCN(C(=O)c4ccccc4-n4nccn4)C3CNc3nc4ccccc4o3)ccn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)n1
InChIInChI=1S/C48H48F3N11O3/c1-30-9-7-23-60(40(30)28-54-43-18-16-34(27-53-43)48(49,50)51)46(64)44-35(17-15-31(2)58-44)38-26-32(19-20-52-38)25-33-10-8-24-61(41(33)29-55-47-59-37-12-4-6-14-42(37)65-47)45(63)36-11-3-5-13-39(36)62-56-21-22-57-62/h3-6,11-22,26-27,30,33,40-41H,7-10,23-25,28-29H2,1-2H3,(H,53,54)(H,55,59)
InChIKeyJJUSLDIVGQVOQG-UHFFFAOYSA-N
XLogP8.52
TPSA160.09 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.98
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]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 [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 123470594) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-c2cc(CC3CCCN(C(=O)c4ccccc4-n4nccn4)C3CNc3nc4ccccc4o3)ccn2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)n1.
What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is JJUSLDIVGQVOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F3N11O3/c1-30-9-7-23-60(40(30)28-54-43-18-16-34(27-53-43)48(49,50)51)46(64)44-35(17-15-31(2)58-44)38-26-32(19-20-52-38)25-33-10-8-24-61(41(33)29-55-47-59-37-12-4-6-14-42(37)65-47)45(63)36-11-3-5-13-39(36)62-56-21-22-57-62/h3-6,11-22,26-27,30,33,40-41H,7-10,23-25,28-29H2,1-2H3,(H,53,54)(H,55,59).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 883.98 g/mol, XLogP of 8.52, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[[2-[6-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]-3-pyridinyl]-4-pyridinyl]methyl]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 123470594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).