(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid

C26H30F3N3O5 — CID 68762970

IUPAC(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid
SMILESCc1ccc(N(CC2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)C(=O)O)cc1
InChIInChI=1S/C26H30F3N3O5/c1-18-2-6-22(7-3-18)32(25(34)35)16-19-14-21(20-4-8-23(9-5-20)37-26(27,28)29)17-31(15-19)24(33)30-10-12-36-13-11-30/h2-9,19,21H,10-17H2,1H3,(H,34,35)
InChIKeyUIXRSKCOCWBZBH-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.94
Rot. Bonds5

About (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid

(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid (PubChem CID 68762970) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Name(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid
PubChem CID68762970
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC Name(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid
SMILESCc1ccc(N(CC2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)C(=O)O)cc1
InChIInChI=1S/C26H30F3N3O5/c1-18-2-6-22(7-3-18)32(25(34)35)16-19-14-21(20-4-8-23(9-5-20)37-26(27,28)29)17-31(15-19)24(33)30-10-12-36-13-11-30/h2-9,19,21H,10-17H2,1H3,(H,34,35)
InChIKeyUIXRSKCOCWBZBH-UHFFFAOYSA-N
XLogP4.94
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid?
The IUPAC name of (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid (CID 68762970) is (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid?
The canonical SMILES for (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid is Cc1ccc(N(CC2CC(c3ccc(OC(F)(F)F)cc3)CN(C(=O)N3CCOCC3)C2)C(=O)O)cc1.
What is the InChIKey of (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid?
The InChIKey is UIXRSKCOCWBZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N3O5/c1-18-2-6-22(7-3-18)32(25(34)35)16-19-14-21(20-4-8-23(9-5-20)37-26(27,28)29)17-31(15-19)24(33)30-10-12-36-13-11-30/h2-9,19,21H,10-17H2,1H3,(H,34,35).
What are the key properties of (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid?
(4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid has a molecular weight of 521.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[[1-(morpholine-4-carbonyl)-5-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 68762970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).