[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C35H40F6N4O5S — CID 127052304

IUPAC[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)CO)CC1
InChIInChI=1S/C35H40F6N4O5S/c1-4-8-28-33(49-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(47)24-20-42-13-11-25(24)34(36,37)38)31(48)44-17-15-43(16-18-44)26-9-5-6-10-27(26)50-32(2,3)22-46/h5-6,9-11,13,19-21,28,46H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1
InChIKeyZJUDBOJQTYIYAG-YDYNHKSESA-N
MW742.78 g/mol
LogP6.90
Rot. Bonds10

About [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127052304) has the molecular formula C35H40F6N4O5S and a molecular weight of 742.78 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127052304
Molecular FormulaC35H40F6N4O5S
Molecular Weight742.78 g/mol
Exact Mass742.26
IUPAC Name[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)CO)CC1
InChIInChI=1S/C35H40F6N4O5S/c1-4-8-28-33(49-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(47)24-20-42-13-11-25(24)34(36,37)38)31(48)44-17-15-43(16-18-44)26-9-5-6-10-27(26)50-32(2,3)22-46/h5-6,9-11,13,19-21,28,46H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1
InChIKeyZJUDBOJQTYIYAG-YDYNHKSESA-N
XLogP6.90
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone with MolForge

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Related Compounds

N,N-dimethyl-2-[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenoxy]acetamide
CID 24968750
2-hydroxy-N-[[2-[4-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperazin-1-yl]phenyl]methyl]acetamide
CID 59648100
[(2R,3S)-3-[4-[2-[(1-hydroxy-2-methoxyethyl)amino]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 143604055
[3-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 24964491
4-(2-methoxyphenyl)-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carboxylic acid
CID 75951918
5-[2-[4-hydroxy-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]-2,2-dimethylpentanoic acid
CID 87273552
[3-[4-[2-(4,4-dihydroxybutoxy)phenyl]-4-(dimethylamino)piperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 123853807
[(2R,3S)-3-[4-[2-(4,4-dihydroxy-3-methylbutoxy)phenyl]-4-hydroxypiperidine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 155066312
4-[2-(5-oxohexan-2-yloxy)phenyl]-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidine-4-carbonitrile
CID 88854438
1-[3-[2-[4-cyano-1-[2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]propyl]cyclopentane-1-carboxylic acid
CID 123836919
6-[2-[4-cyano-1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenoxy]hexanoic acid
CID 52914020
[(2R,3S)-2-propyl-3-[4-[2-[2-(4H-pyrazol-3-yl)ethyl]phenyl]piperidine-1-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 157075514

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127052304) is [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OC(C)(C)CO)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is ZJUDBOJQTYIYAG-YDYNHKSESA-N. The full InChI is InChI=1S/C35H40F6N4O5S/c1-4-8-28-33(49-23-19-29(51-21-23)35(39,40)41,12-7-14-45(28)30(47)24-20-42-13-11-25(24)34(36,37)38)31(48)44-17-15-43(16-18-44)26-9-5-6-10-27(26)50-32(2,3)22-46/h5-6,9-11,13,19-21,28,46H,4,7-8,12,14-18,22H2,1-3H3/t28-,33+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 742.78 g/mol, XLogP of 6.90, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(1-hydroxy-2-methylpropan-2-yl)oxyphenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127052304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).