[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

C49H52F6N10O3 — CID 123175965

IUPAC[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(CCc3cn(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)nn3)C2COc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C49H52F6N10O3/c1-30-9-15-38(34-23-59-62(4)27-34)39(21-30)46(66)64-20-6-8-33(43(64)29-68-45-18-13-36(25-58-45)49(53,54)55)11-14-37-28-65(61-60-37)41-16-10-31(2)22-40(41)47(67)63-19-5-7-32(3)42(63)26-57-44-17-12-35(24-56-44)48(50,51)52/h9-10,12-13,15-18,21-25,27-28,32-33,42-43H,5-8,11,14,19-20,26,29H2,1-4H3,(H,56,57)
InChIKeyWWBVYWXVFACALP-UHFFFAOYSA-N
MW943.01 g/mol
LogP9.40
Rot. Bonds13

About [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone

[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (PubChem CID 123175965) has the molecular formula C49H52F6N10O3 and a molecular weight of 943.01 g/mol. Its IUPAC name is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
PubChem CID123175965
Molecular FormulaC49H52F6N10O3
Molecular Weight943.01 g/mol
Exact Mass942.41
IUPAC Name[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
SMILESCc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(CCc3cn(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)nn3)C2COc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C49H52F6N10O3/c1-30-9-15-38(34-23-59-62(4)27-34)39(21-30)46(66)64-20-6-8-33(43(64)29-68-45-18-13-36(25-58-45)49(53,54)55)11-14-37-28-65(61-60-37)41-16-10-31(2)22-40(41)47(67)63-19-5-7-32(3)42(63)26-57-44-17-12-35(24-56-44)48(50,51)52/h9-10,12-13,15-18,21-25,27-28,32-33,42-43H,5-8,11,14,19-20,26,29H2,1-4H3,(H,56,57)
InChIKeyWWBVYWXVFACALP-UHFFFAOYSA-N
XLogP9.40
TPSA136.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500943.01
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

US9656988, Example 48
CID 118114606
(2s,4R)-1-(2-(3-acetyl-5-(pyridazin-4-yl)-1H-indol-1-yl)acetyl)-N-(6-(benzyloxy)pyridin-2-yl)-4-fluoropyrrolidine-2-carboxamide
CID 118323662
US9796741, cmp No. 73
CID 118323654
N-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)acetamide;2-(6-ethyl-8-methoxy-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 172053147
N-[3-(6-aminopyridazin-3-yl)prop-2-ynyl]-2-[3,5-bis(trifluoromethyl)-2-pyridinyl]-N-(4-fluorophenyl)acetamide;2-(6-ethyl-8-methoxy-2-methyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 172053149
6-(2-morpholin-4-ylethoxy)-N-[5-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridin-2-yl]pyridine-3-carboxamide
CID 57861411
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-2-[[(3S)-3-methylmorpholin-4-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 59190440
N-[4-[[2-[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 68550663
N-[4-[[2-[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]-2-[(3-methylmorpholin-4-yl)methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 72539189
5-[amino-[2-[2-[[3-[amino-[2-(1,5-dimethylpyrazol-4-yl)-2-iminoethyl]amino]-5-[[3-[3-(dimethylamino)pyrrolidin-1-yl]-4-methyl-5-(trifluoromethyl)phenyl]carbamoyl]-2-pyridinyl]methyl]pyrimidin-5-yl]-2-iminoethyl]amino]-N-[4-methoxy-3-(trifluoromethyl)phenyl]-6-methylpyridine-3-carboxamide
CID 90725051
3-[3-(6-Cyclopropyl-8-fluoroisoquinolin-1-yl)oxypiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114607
1-[2-[4-Fluoro-2-[(6-phenylmethoxy-2-pyridinyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]-5-pyridazin-4-ylindazole-3-carboxamide
CID 123603974

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone (CID 123175965) is [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is Cc1ccc(-c2cnn(C)c2)c(C(=O)N2CCCC(CCc3cn(-c4ccc(C)cc4C(=O)N4CCCC(C)C4CNc4ccc(C(F)(F)F)cn4)nn3)C2COc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
The InChIKey is WWBVYWXVFACALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H52F6N10O3/c1-30-9-15-38(34-23-59-62(4)27-34)39(21-30)46(66)64-20-6-8-33(43(64)29-68-45-18-13-36(25-58-45)49(53,54)55)11-14-37-28-65(61-60-37)41-16-10-31(2)22-40(41)47(67)63-19-5-7-32(3)42(63)26-57-44-17-12-35(24-56-44)48(50,51)52/h9-10,12-13,15-18,21-25,27-28,32-33,42-43H,5-8,11,14,19-20,26,29H2,1-4H3,(H,56,57).
What are the key properties of [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone?
[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone has a molecular weight of 943.01 g/mol, XLogP of 9.40, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-(1-methylpyrazol-4-yl)phenyl]-[3-[2-[1-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]triazol-4-yl]ethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123175965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).