N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

C31H28F3N3O4 — CID 56976894

IUPACN-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(c1cc(O)cc(O)c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H28F3N3O4/c32-31(33,34)30(41)37(19-21-10-12-35-28-9-5-4-8-27(21)28)23-11-13-36(24(17-23)14-20-6-2-1-3-7-20)29(40)22-15-25(38)18-26(39)16-22/h1-10,12,15-16,18,23-24,38-39H,11,13-14,17,19H2/t23-,24+/m0/s1
InChIKeyMBMCFUGFLIWNJJ-BJKOFHAPSA-N
MW563.58 g/mol
LogP5.45
Rot. Bonds6

About N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 56976894) has the molecular formula C31H28F3N3O4 and a molecular weight of 563.58 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID56976894
Molecular FormulaC31H28F3N3O4
Molecular Weight563.58 g/mol
Exact Mass563.20
IUPAC NameN-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(c1cc(O)cc(O)c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H28F3N3O4/c32-31(33,34)30(41)37(19-21-10-12-35-28-9-5-4-8-27(21)28)23-11-13-36(24(17-23)14-20-6-2-1-3-7-20)29(40)22-15-25(38)18-26(39)16-22/h1-10,12,15-16,18,23-24,38-39H,11,13-14,17,19H2/t23-,24+/m0/s1
InChIKeyMBMCFUGFLIWNJJ-BJKOFHAPSA-N
XLogP5.45
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 56976894) is N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C(c1cc(O)cc(O)c1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is MBMCFUGFLIWNJJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H28F3N3O4/c32-31(33,34)30(41)37(19-21-10-12-35-28-9-5-4-8-27(21)28)23-11-13-36(24(17-23)14-20-6-2-1-3-7-20)29(40)22-15-25(38)18-26(39)16-22/h1-10,12,15-16,18,23-24,38-39H,11,13-14,17,19H2/t23-,24+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 563.58 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(3,5-dihydroxybenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 56976894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).