[(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C39H49F6N5O6S — CID 24966614

IUPAC[(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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(c2ccccc2OCCN(CCOC)CCOC)CC1
InChIInChI=1S/C39H49F6N5O6S/c1-4-8-33-37(56-28-25-34(57-27-28)39(43,44)45,12-7-14-50(33)35(51)29-26-46-13-11-30(29)38(40,41)42)36(52)49-17-15-48(16-18-49)31-9-5-6-10-32(31)55-24-21-47(19-22-53-2)20-23-54-3/h5-6,9-11,13,25-27,33H,4,7-8,12,14-24H2,1-3H3/t33-,37+/m1/s1
InChIKeyKIMVLZFMMUYOSH-GOJCVTOHSA-N
MW829.90 g/mol
LogP6.73
Rot. Bonds17

About [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24966614) has the molecular formula C39H49F6N5O6S and a molecular weight of 829.90 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24966614
Molecular FormulaC39H49F6N5O6S
Molecular Weight829.90 g/mol
Exact Mass829.33
IUPAC Name[(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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(c2ccccc2OCCN(CCOC)CCOC)CC1
InChIInChI=1S/C39H49F6N5O6S/c1-4-8-33-37(56-28-25-34(57-27-28)39(43,44)45,12-7-14-50(33)35(51)29-26-46-13-11-30(29)38(40,41)42)36(52)49-17-15-48(16-18-49)31-9-5-6-10-32(31)55-24-21-47(19-22-53-2)20-23-54-3/h5-6,9-11,13,25-27,33H,4,7-8,12,14-24H2,1-3H3/t33-,37+/m1/s1
InChIKeyKIMVLZFMMUYOSH-GOJCVTOHSA-N
XLogP6.73
TPSA96.91 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.90
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24966614) is [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]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(c2ccccc2OCCN(CCOC)CCOC)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is KIMVLZFMMUYOSH-GOJCVTOHSA-N. The full InChI is InChI=1S/C39H49F6N5O6S/c1-4-8-33-37(56-28-25-34(57-27-28)39(43,44)45,12-7-14-50(33)35(51)29-26-46-13-11-30(29)38(40,41)42)36(52)49-17-15-48(16-18-49)31-9-5-6-10-32(31)55-24-21-47(19-22-53-2)20-23-54-3/h5-6,9-11,13,25-27,33H,4,7-8,12,14-24H2,1-3H3/t33-,37+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
[(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 829.90 g/mol, XLogP of 6.73, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-[2-[bis(2-methoxyethyl)amino]ethoxy]phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 24966614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).