N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide

C29H37F6N3O3 — CID 22712057

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(N(CCO)CCCO)CC1
InChIInChI=1S/C29H37F6N3O3/c1-36(12-8-21-18-23(28(30,31)32)20-24(19-21)29(33,34)35)27(41)26(22-6-3-2-4-7-22)38-13-9-25(10-14-38)37(15-17-40)11-5-16-39/h2-4,6-7,18-20,25-26,39-40H,5,8-17H2,1H3
InChIKeyXMAVVCOSFCHLNQ-UHFFFAOYSA-N
MW589.62 g/mol
LogP4.61
Rot. Bonds12

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide (PubChem CID 22712057) has the molecular formula C29H37F6N3O3 and a molecular weight of 589.62 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
PubChem CID22712057
Molecular FormulaC29H37F6N3O3
Molecular Weight589.62 g/mol
Exact Mass589.27
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide
SMILESCN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(N(CCO)CCCO)CC1
InChIInChI=1S/C29H37F6N3O3/c1-36(12-8-21-18-23(28(30,31)32)20-24(19-21)29(33,34)35)27(41)26(22-6-3-2-4-7-22)38-13-9-25(10-14-38)37(15-17-40)11-5-16-39/h2-4,6-7,18-20,25-26,39-40H,5,8-17H2,1H3
InChIKeyXMAVVCOSFCHLNQ-UHFFFAOYSA-N
XLogP4.61
TPSA67.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.62
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide (CID 22712057) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide is CN(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)C(c1ccccc1)N1CCC(N(CCO)CCCO)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
The InChIKey is XMAVVCOSFCHLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F6N3O3/c1-36(12-8-21-18-23(28(30,31)32)20-24(19-21)29(33,34)35)27(41)26(22-6-3-2-4-7-22)38-13-9-25(10-14-38)37(15-17-40)11-5-16-39/h2-4,6-7,18-20,25-26,39-40H,5,8-17H2,1H3.
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide has a molecular weight of 589.62 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-[4-[2-hydroxyethyl(3-hydroxypropyl)amino]piperidin-1-yl]-N-methyl-2-phenylacetamide is sourced from PubChem (CID 22712057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).