N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

C35H35F3N4O3 — CID 57177232

IUPACN-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C35H35F3N4O3/c1-24(43)40-32(21-26-12-6-3-7-13-26)33(44)41-19-17-28(22-29(41)20-25-10-4-2-5-11-25)42(34(45)35(36,37)38)23-27-16-18-39-31-15-9-8-14-30(27)31/h2-16,18,28-29,32H,17,19-23H2,1H3,(H,40,43)/t28-,29+,32+/m0/s1
InChIKeyDWHSZIWQGCQWGL-NPLMNSEMSA-N
MW616.68 g/mol
LogP5.48
Rot. Bonds9

About N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 57177232) has the molecular formula C35H35F3N4O3 and a molecular weight of 616.68 g/mol. Its IUPAC name is N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID57177232
Molecular FormulaC35H35F3N4O3
Molecular Weight616.68 g/mol
Exact Mass616.27
IUPAC NameN-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESCC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C35H35F3N4O3/c1-24(43)40-32(21-26-12-6-3-7-13-26)33(44)41-19-17-28(22-29(41)20-25-10-4-2-5-11-25)42(34(45)35(36,37)38)23-27-16-18-39-31-15-9-8-14-30(27)31/h2-16,18,28-29,32H,17,19-23H2,1H3,(H,40,43)/t28-,29+,32+/m0/s1
InChIKeyDWHSZIWQGCQWGL-NPLMNSEMSA-N
XLogP5.48
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.68
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 57177232) is N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1.
What is the InChIKey of N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is DWHSZIWQGCQWGL-NPLMNSEMSA-N. The full InChI is InChI=1S/C35H35F3N4O3/c1-24(43)40-32(21-26-12-6-3-7-13-26)33(44)41-19-17-28(22-29(41)20-25-10-4-2-5-11-25)42(34(45)35(36,37)38)23-27-16-18-39-31-15-9-8-14-30(27)31/h2-16,18,28-29,32H,17,19-23H2,1H3,(H,40,43)/t28-,29+,32+/m0/s1.
What are the key properties of N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 616.68 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]-2-benzylpiperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 57177232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).