N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

C23H31F6N3O3 — CID 130216292

IUPACN-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NCC1CCN(CC(=O)N2CCC(CO)CC2)CC1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C23H31F6N3O3/c24-22(25,26)18-9-17(10-19(11-18)23(27,28)29)21(35)30-12-15-1-5-31(6-2-15)13-20(34)32-7-3-16(14-33)4-8-32/h9,11,15-16,19,33H,1-8,10,12-14H2,(H,30,35)
InChIKeyISTHWNZBQVEJPF-UHFFFAOYSA-N
MW511.51 g/mol
LogP3.04
Rot. Bonds6

About N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide

N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 130216292) has the molecular formula C23H31F6N3O3 and a molecular weight of 511.51 g/mol. Its IUPAC name is N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound NameN-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID130216292
Molecular FormulaC23H31F6N3O3
Molecular Weight511.51 g/mol
Exact Mass511.23
IUPAC NameN-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide
SMILESO=C(NCC1CCN(CC(=O)N2CCC(CO)CC2)CC1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1
InChIInChI=1S/C23H31F6N3O3/c24-22(25,26)18-9-17(10-19(11-18)23(27,28)29)21(35)30-12-15-1-5-31(6-2-15)13-20(34)32-7-3-16(14-33)4-8-32/h9,11,15-16,19,33H,1-8,10,12-14H2,(H,30,35)
InChIKeyISTHWNZBQVEJPF-UHFFFAOYSA-N
XLogP3.04
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide (CID 130216292) is N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is O=C(NCC1CCN(CC(=O)N2CCC(CO)CC2)CC1)C1=CC(C(F)(F)F)=CC(C(F)(F)F)C1.
What is the InChIKey of N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is ISTHWNZBQVEJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F6N3O3/c24-22(25,26)18-9-17(10-19(11-18)23(27,28)29)21(35)30-12-15-1-5-31(6-2-15)13-20(34)32-7-3-16(14-33)4-8-32/h9,11,15-16,19,33H,1-8,10,12-14H2,(H,30,35).
What are the key properties of N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide?
N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 511.51 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperidin-4-yl]methyl]-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 130216292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).