(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide

C27H30F6N4O4 — CID 59118630

IUPAC(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide
SMILESCNC(=O)NC1CCN([C@H](C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c2OCO3)CC1
InChIInChI=1S/C27H30F6N4O4/c1-34-25(39)35-19-7-10-37(11-8-19)22(20-4-3-5-21-23(20)41-15-40-21)24(38)36(2)9-6-16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-5,12-14,19,22H,6-11,15H2,1-2H3,(H2,34,35,39)/t22-/m0/s1
InChIKeyLUSZEYBLYAHSAU-QFIPXVFZSA-N
MW588.55 g/mol
LogP4.59
Rot. Bonds7

About (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide

(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide (PubChem CID 59118630) has the molecular formula C27H30F6N4O4 and a molecular weight of 588.55 g/mol. Its IUPAC name is (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide.

Molecular Properties

Compound Name(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide
PubChem CID59118630
Molecular FormulaC27H30F6N4O4
Molecular Weight588.55 g/mol
Exact Mass588.22
IUPAC Name(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide
SMILESCNC(=O)NC1CCN([C@H](C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c2OCO3)CC1
InChIInChI=1S/C27H30F6N4O4/c1-34-25(39)35-19-7-10-37(11-8-19)22(20-4-3-5-21-23(20)41-15-40-21)24(38)36(2)9-6-16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-5,12-14,19,22H,6-11,15H2,1-2H3,(H2,34,35,39)/t22-/m0/s1
InChIKeyLUSZEYBLYAHSAU-QFIPXVFZSA-N
XLogP4.59
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide?
The IUPAC name of (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide (CID 59118630) is (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide.
What is the SMILES notation for (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide?
The canonical SMILES for (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide is CNC(=O)NC1CCN([C@H](C(=O)N(C)CCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cccc3c2OCO3)CC1.
What is the InChIKey of (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide?
The InChIKey is LUSZEYBLYAHSAU-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H30F6N4O4/c1-34-25(39)35-19-7-10-37(11-8-19)22(20-4-3-5-21-23(20)41-15-40-21)24(38)36(2)9-6-16-12-17(26(28,29)30)14-18(13-16)27(31,32)33/h3-5,12-14,19,22H,6-11,15H2,1-2H3,(H2,34,35,39)/t22-/m0/s1.
What are the key properties of (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide?
(2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide has a molecular weight of 588.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,3-benzodioxol-4-yl)-N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-2-[4-(methylcarbamoylamino)piperidin-1-yl]acetamide is sourced from PubChem (CID 59118630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).