N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C29H34F3N5O4 — CID 126709967

IUPACN-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)OCN1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H34F3N5O4/c1-28(2,3)41-18-35-11-9-21(10-12-35)37-24-8-7-22(36-13-14-40-17-25(36)38)16-23(24)33-27(37)34-26(39)19-5-4-6-20(15-19)29(30,31)32/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,33,34,39)
InChIKeyOAQATKRDVMRWQH-UHFFFAOYSA-N
MW573.62 g/mol
LogP5.08
Rot. Bonds6

About N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126709967) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126709967
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC NameN-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)OCN1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H34F3N5O4/c1-28(2,3)41-18-35-11-9-21(10-12-35)37-24-8-7-22(36-13-14-40-17-25(36)38)16-23(24)33-27(37)34-26(39)19-5-4-6-20(15-19)29(30,31)32/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,33,34,39)
InChIKeyOAQATKRDVMRWQH-UHFFFAOYSA-N
XLogP5.08
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126709967) is N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CC(C)(C)OCN1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is OAQATKRDVMRWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-28(2,3)41-18-35-11-9-21(10-12-35)37-24-8-7-22(36-13-14-40-17-25(36)38)16-23(24)33-27(37)34-26(39)19-5-4-6-20(15-19)29(30,31)32/h4-8,15-16,21H,9-14,17-18H2,1-3H3,(H,33,34,39).
What are the key properties of N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 573.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[(2-methylpropan-2-yl)oxymethyl]piperidin-4-yl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126709967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).