N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide

C26H25F6N3O3 — CID 90842119

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(O)ccc2O)CC1
InChIInChI=1S/C26H25F6N3O3/c27-25(28,29)18-12-16(13-19(14-18)26(30,31)32)15-33-24(38)23(17-4-2-1-3-5-17)34-10-8-20(9-11-34)35-21(36)6-7-22(35)37/h1-7,12-14,20,23,36-37H,8-11,15H2,(H,33,38)
InChIKeyZVVYTNHICLTRMF-UHFFFAOYSA-N
MW541.49 g/mol
LogP5.63
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide (PubChem CID 90842119) has the molecular formula C26H25F6N3O3 and a molecular weight of 541.49 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide
PubChem CID90842119
Molecular FormulaC26H25F6N3O3
Molecular Weight541.49 g/mol
Exact Mass541.18
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(O)ccc2O)CC1
InChIInChI=1S/C26H25F6N3O3/c27-25(28,29)18-12-16(13-19(14-18)26(30,31)32)15-33-24(38)23(17-4-2-1-3-5-17)34-10-8-20(9-11-34)35-21(36)6-7-22(35)37/h1-7,12-14,20,23,36-37H,8-11,15H2,(H,33,38)
InChIKeyZVVYTNHICLTRMF-UHFFFAOYSA-N
XLogP5.63
TPSA77.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide (CID 90842119) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)N1CCC(n2c(O)ccc2O)CC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide?
The InChIKey is ZVVYTNHICLTRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O3/c27-25(28,29)18-12-16(13-19(14-18)26(30,31)32)15-33-24(38)23(17-4-2-1-3-5-17)34-10-8-20(9-11-34)35-21(36)6-7-22(35)37/h1-7,12-14,20,23,36-37H,8-11,15H2,(H,33,38).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide has a molecular weight of 541.49 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(2,5-dihydroxypyrrol-1-yl)piperidin-1-yl]-2-phenylacetamide is sourced from PubChem (CID 90842119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).