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

C34H37F6N5O5S — CID 59648100

IUPAC2-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
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2CNC(=O)CO)CC1
InChIInChI=1S/C34H37F6N5O5S/c1-2-6-27-32(50-23-17-28(51-21-23)34(38,39)40,10-5-12-45(27)30(48)24-19-41-11-9-25(24)33(35,36)37)31(49)44-15-13-43(14-16-44)26-8-4-3-7-22(26)18-42-29(47)20-46/h3-4,7-9,11,17,19,21,27,46H,2,5-6,10,12-16,18,20H2,1H3,(H,42,47)/t27-,32+/m1/s1
InChIKeyAOWPRBGMHWCUSQ-ZUKKLESISA-N
MW741.76 g/mol
LogP5.36
Rot. Bonds10

About 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

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 (PubChem CID 59648100) has the molecular formula C34H37F6N5O5S and a molecular weight of 741.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID59648100
Molecular FormulaC34H37F6N5O5S
Molecular Weight741.76 g/mol
Exact Mass741.24
IUPAC Name2-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
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2CNC(=O)CO)CC1
InChIInChI=1S/C34H37F6N5O5S/c1-2-6-27-32(50-23-17-28(51-21-23)34(38,39)40,10-5-12-45(27)30(48)24-19-41-11-9-25(24)33(35,36)37)31(49)44-15-13-43(14-16-44)26-8-4-3-7-22(26)18-42-29(47)20-46/h3-4,7-9,11,17,19,21,27,46H,2,5-6,10,12-16,18,20H2,1H3,(H,42,47)/t27-,32+/m1/s1
InChIKeyAOWPRBGMHWCUSQ-ZUKKLESISA-N
XLogP5.36
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.76
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2CNC(=O)CO)CC1.
What is the InChIKey of 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?
The InChIKey is AOWPRBGMHWCUSQ-ZUKKLESISA-N. The full InChI is InChI=1S/C34H37F6N5O5S/c1-2-6-27-32(50-23-17-28(51-21-23)34(38,39)40,10-5-12-45(27)30(48)24-19-41-11-9-25(24)33(35,36)37)31(49)44-15-13-43(14-16-44)26-8-4-3-7-22(26)18-42-29(47)20-46/h3-4,7-9,11,17,19,21,27,46H,2,5-6,10,12-16,18,20H2,1H3,(H,42,47)/t27-,32+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 741.76 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59648100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).