[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C38H45F6N5O4S — CID 24967336

IUPAC[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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(c2ccccc2OCCN2CCCCC2)CC1
InChIInChI=1S/C38H45F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3/t32-,36+/m1/s1
InChIKeyVZDZVAUARILKHQ-KUFVUHJUSA-N
MW781.86 g/mol
LogP7.62
Rot. Bonds11

About [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 24967336) has the molecular formula C38H45F6N5O4S and a molecular weight of 781.86 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
PubChem CID24967336
Molecular FormulaC38H45F6N5O4S
Molecular Weight781.86 g/mol
Exact Mass781.31
IUPAC Name[(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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(c2ccccc2OCCN2CCCCC2)CC1
InChIInChI=1S/C38H45F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3/t32-,36+/m1/s1
InChIKeyVZDZVAUARILKHQ-KUFVUHJUSA-N
XLogP7.62
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.86
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 24967336) is [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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(c2ccccc2OCCN2CCCCC2)CC1.
What is the InChIKey of [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?
The InChIKey is VZDZVAUARILKHQ-KUFVUHJUSA-N. The full InChI is InChI=1S/C38H45F6N5O4S/c1-2-9-32-36(53-27-24-33(54-26-27)38(42,43)44,13-8-17-49(32)34(50)28-25-45-14-12-29(28)37(39,40)41)35(51)48-20-18-47(19-21-48)30-10-4-5-11-31(30)52-23-22-46-15-6-3-7-16-46/h4-5,10-12,14,24-26,32H,2-3,6-9,13,15-23H2,1H3/t32-,36+/m1/s1.
What are the key properties of [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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-piperidin-1-ylethoxy)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 781.86 g/mol, XLogP of 7.62, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[4-[2-(2-piperidin-1-ylethoxy)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 24967336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).