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

C31H27ClF3N3O2 — CID 57304532

IUPACN-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H27ClF3N3O2/c32-24-12-10-22(11-13-24)29(39)37-17-15-25(19-26(37)18-21-6-2-1-3-7-21)38(30(40)31(33,34)35)20-23-14-16-36-28-9-5-4-8-27(23)28/h1-14,16,25-26H,15,17-20H2/t25-,26+/m0/s1
InChIKeyBNXZUFULEYVOFD-IZZNHLLZSA-N
MW566.02 g/mol
LogP6.70
Rot. Bonds6

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

N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 57304532) has the molecular formula C31H27ClF3N3O2 and a molecular weight of 566.02 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID57304532
Molecular FormulaC31H27ClF3N3O2
Molecular Weight566.02 g/mol
Exact Mass565.17
IUPAC NameN-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(c1ccc(Cl)cc1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C31H27ClF3N3O2/c32-24-12-10-22(11-13-24)29(39)37-17-15-25(19-26(37)18-21-6-2-1-3-7-21)38(30(40)31(33,34)35)20-23-14-16-36-28-9-5-4-8-27(23)28/h1-14,16,25-26H,15,17-20H2/t25-,26+/m0/s1
InChIKeyBNXZUFULEYVOFD-IZZNHLLZSA-N
XLogP6.70
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.02
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 57304532) is N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C(c1ccc(Cl)cc1)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-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is BNXZUFULEYVOFD-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H27ClF3N3O2/c32-24-12-10-22(11-13-24)29(39)37-17-15-25(19-26(37)18-21-6-2-1-3-7-21)38(30(40)31(33,34)35)20-23-14-16-36-28-9-5-4-8-27(23)28/h1-14,16,25-26H,15,17-20H2/t25-,26+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 566.02 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(4-chlorobenzoyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 57304532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).