1-[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]azetidin-2-one

C34H35F6N5O4S — CID 24967703

IUPAC1-[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]azetidin-2-one
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2N2CCC2=O)CC1
InChIInChI=1S/C34H35F6N5O4S/c1-2-6-27-32(49-22-19-28(50-21-22)34(38,39)40,11-5-13-45(27)30(47)23-20-41-12-9-24(23)33(35,36)37)31(48)43-17-15-42(16-18-43)25-7-3-4-8-26(25)44-14-10-29(44)46/h3-4,7-9,12,19-21,27H,2,5-6,10-11,13-18H2,1H3/t27-,32+/m1/s1
InChIKeyFUXXXIXBQGJPED-ZUKKLESISA-N
MW723.74 g/mol
LogP6.49
Rot. Bonds8

About 1-[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]azetidin-2-one

1-[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]azetidin-2-one (PubChem CID 24967703) has the molecular formula C34H35F6N5O4S and a molecular weight of 723.74 g/mol. Its IUPAC name is 1-[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]azetidin-2-one.

Molecular Properties

Compound Name1-[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]azetidin-2-one
PubChem CID24967703
Molecular FormulaC34H35F6N5O4S
Molecular Weight723.74 g/mol
Exact Mass723.23
IUPAC Name1-[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]azetidin-2-one
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2N2CCC2=O)CC1
InChIInChI=1S/C34H35F6N5O4S/c1-2-6-27-32(49-22-19-28(50-21-22)34(38,39)40,11-5-13-45(27)30(47)23-20-41-12-9-24(23)33(35,36)37)31(48)43-17-15-42(16-18-43)25-7-3-4-8-26(25)44-14-10-29(44)46/h3-4,7-9,12,19-21,27H,2,5-6,10-11,13-18H2,1H3/t27-,32+/m1/s1
InChIKeyFUXXXIXBQGJPED-ZUKKLESISA-N
XLogP6.49
TPSA86.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.74
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[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]azetidin-2-one?
The IUPAC name of 1-[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]azetidin-2-one (CID 24967703) is 1-[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]azetidin-2-one.
What is the SMILES notation for 1-[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]azetidin-2-one?
The canonical SMILES for 1-[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]azetidin-2-one is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2N2CCC2=O)CC1.
What is the InChIKey of 1-[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]azetidin-2-one?
The InChIKey is FUXXXIXBQGJPED-ZUKKLESISA-N. The full InChI is InChI=1S/C34H35F6N5O4S/c1-2-6-27-32(49-22-19-28(50-21-22)34(38,39)40,11-5-13-45(27)30(47)23-20-41-12-9-24(23)33(35,36)37)31(48)43-17-15-42(16-18-43)25-7-3-4-8-26(25)44-14-10-29(44)46/h3-4,7-9,12,19-21,27H,2,5-6,10-11,13-18H2,1H3/t27-,32+/m1/s1.
What are the key properties of 1-[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]azetidin-2-one?
1-[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]azetidin-2-one has a molecular weight of 723.74 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]azetidin-2-one is sourced from PubChem (CID 24967703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).