3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

C27H41F3N4O2 — CID 28955258

IUPAC3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC(C)CN1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCOCC2)C1
InChIInChI=1S/C27H41F3N4O2/c1-21(2)19-31-9-8-25(22(20-31)6-7-26(35)34-14-16-36-17-15-34)33-12-10-32(11-13-33)24-5-3-4-23(18-24)27(28,29)30/h3-5,18,21-22,25H,6-17,19-20H2,1-2H3/t22-,25+/m0/s1
InChIKeyNBMCNDMLUJXBJV-WIOPSUGQSA-N
MW510.65 g/mol
LogP3.81
Rot. Bonds7

About 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one

3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 28955258) has the molecular formula C27H41F3N4O2 and a molecular weight of 510.65 g/mol. Its IUPAC name is 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID28955258
Molecular FormulaC27H41F3N4O2
Molecular Weight510.65 g/mol
Exact Mass510.32
IUPAC Name3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
SMILESCC(C)CN1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCOCC2)C1
InChIInChI=1S/C27H41F3N4O2/c1-21(2)19-31-9-8-25(22(20-31)6-7-26(35)34-14-16-36-17-15-34)33-12-10-32(11-13-33)24-5-3-4-23(18-24)27(28,29)30/h3-5,18,21-22,25H,6-17,19-20H2,1-2H3/t22-,25+/m0/s1
InChIKeyNBMCNDMLUJXBJV-WIOPSUGQSA-N
XLogP3.81
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.65
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one (CID 28955258) is 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is CC(C)CN1CC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)[C@@H](CCC(=O)N2CCOCC2)C1.
What is the InChIKey of 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is NBMCNDMLUJXBJV-WIOPSUGQSA-N. The full InChI is InChI=1S/C27H41F3N4O2/c1-21(2)19-31-9-8-25(22(20-31)6-7-26(35)34-14-16-36-17-15-34)33-12-10-32(11-13-33)24-5-3-4-23(18-24)27(28,29)30/h3-5,18,21-22,25H,6-17,19-20H2,1-2H3/t22-,25+/m0/s1.
What are the key properties of 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one?
3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 510.65 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,4R)-1-(2-methylpropyl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 28955258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).