N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide

C29H33F7N2O2 — CID 145191749

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
SMILESCC(C)C1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C29H33F7N2O2/c1-18(2)27(26(39)37-16-19-13-22(28(31,32)33)15-23(14-19)29(34,35)36)10-7-25(17-40-27)38-11-8-21(9-12-38)20-3-5-24(30)6-4-20/h3-6,13-15,18,21,25H,7-12,16-17H2,1-2H3,(H,37,39)
InChIKeyPOAURXNPDLTSKZ-UHFFFAOYSA-N
MW574.58 g/mol
LogP6.93
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide (PubChem CID 145191749) has the molecular formula C29H33F7N2O2 and a molecular weight of 574.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
PubChem CID145191749
Molecular FormulaC29H33F7N2O2
Molecular Weight574.58 g/mol
Exact Mass574.24
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
SMILESCC(C)C1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1
InChIInChI=1S/C29H33F7N2O2/c1-18(2)27(26(39)37-16-19-13-22(28(31,32)33)15-23(14-19)29(34,35)36)10-7-25(17-40-27)38-11-8-21(9-12-38)20-3-5-24(30)6-4-20/h3-6,13-15,18,21,25H,7-12,16-17H2,1-2H3,(H,37,39)
InChIKeyPOAURXNPDLTSKZ-UHFFFAOYSA-N
XLogP6.93
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.58
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide (CID 145191749) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide is CC(C)C1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(N2CCC(c3ccc(F)cc3)CC2)CO1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
The InChIKey is POAURXNPDLTSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F7N2O2/c1-18(2)27(26(39)37-16-19-13-22(28(31,32)33)15-23(14-19)29(34,35)36)10-7-25(17-40-27)38-11-8-21(9-12-38)20-3-5-24(30)6-4-20/h3-6,13-15,18,21,25H,7-12,16-17H2,1-2H3,(H,37,39).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide is sourced from PubChem (CID 145191749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).