[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H38F6N4O5S — CID 127052303

IUPAC[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(C(F)(F)F)sc1C)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C34H38F6N4O5S/c1-3-7-28-32(49-27-20-29(34(38,39)40)50-22(27)2,11-6-13-44(28)30(46)23-21-41-12-10-24(23)33(35,36)37)31(47)43-16-14-42(15-17-43)25-8-4-5-9-26(25)48-19-18-45/h4-5,8-10,12,20-21,28,45H,3,6-7,11,13-19H2,1-2H3/t28-,32+/m1/s1
InChIKeyPVODTTGHQUDEJN-NSJVFKKDSA-N
MW728.76 g/mol
LogP6.43
Rot. Bonds10

About [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127052303) has the molecular formula C34H38F6N4O5S and a molecular weight of 728.76 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID127052303
Molecular FormulaC34H38F6N4O5S
Molecular Weight728.76 g/mol
Exact Mass728.25
IUPAC Name[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(C(F)(F)F)sc1C)C(=O)N1CCN(c2ccccc2OCCO)CC1
InChIInChI=1S/C34H38F6N4O5S/c1-3-7-28-32(49-27-20-29(34(38,39)40)50-22(27)2,11-6-13-44(28)30(46)23-21-41-12-10-24(23)33(35,36)37)31(47)43-16-14-42(15-17-43)25-8-4-5-9-26(25)48-19-18-45/h4-5,8-10,12,20-21,28,45H,3,6-7,11,13-19H2,1-2H3/t28-,32+/m1/s1
InChIKeyPVODTTGHQUDEJN-NSJVFKKDSA-N
XLogP6.43
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The IUPAC name of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127052303) is [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.
What is the SMILES notation for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The canonical SMILES for [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1cc(C(F)(F)F)sc1C)C(=O)N1CCN(c2ccccc2OCCO)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is PVODTTGHQUDEJN-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H38F6N4O5S/c1-3-7-28-32(49-27-20-29(34(38,39)40)50-22(27)2,11-6-13-44(28)30(46)23-21-41-12-10-24(23)33(35,36)37)31(47)43-16-14-42(15-17-43)25-8-4-5-9-26(25)48-19-18-45/h4-5,8-10,12,20-21,28,45H,3,6-7,11,13-19H2,1-2H3/t28-,32+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 728.76 g/mol, XLogP of 6.43, 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-(2-hydroxyethoxy)phenyl]piperazine-1-carbonyl]-3-[2-methyl-5-(trifluoromethyl)thiophen-3-yl]oxy-2-propylpiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127052303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).