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

C34H31F3N4O — CID 57028147

IUPACN-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(N(Cc1ccnc2ccccc12)[C@H]1CCN(Cc2ccnc3ccccc23)[C@H](Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C34H31F3N4O/c35-34(36,37)33(42)41(23-26-15-18-39-32-13-7-5-11-30(26)32)27-16-19-40(28(21-27)20-24-8-2-1-3-9-24)22-25-14-17-38-31-12-6-4-10-29(25)31/h1-15,17-18,27-28H,16,19-23H2/t27-,28+/m0/s1
InChIKeyACUWJENMRJJMIJ-WUFINQPMSA-N
MW568.64 g/mol
LogP6.95
Rot. Bonds7

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

N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 57028147) has the molecular formula C34H31F3N4O and a molecular weight of 568.64 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID57028147
Molecular FormulaC34H31F3N4O
Molecular Weight568.64 g/mol
Exact Mass568.24
IUPAC NameN-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C(N(Cc1ccnc2ccccc12)[C@H]1CCN(Cc2ccnc3ccccc23)[C@H](Cc2ccccc2)C1)C(F)(F)F
InChIInChI=1S/C34H31F3N4O/c35-34(36,37)33(42)41(23-26-15-18-39-32-13-7-5-11-30(26)32)27-16-19-40(28(21-27)20-24-8-2-1-3-9-24)22-25-14-17-38-31-12-6-4-10-29(25)31/h1-15,17-18,27-28H,16,19-23H2/t27-,28+/m0/s1
InChIKeyACUWJENMRJJMIJ-WUFINQPMSA-N
XLogP6.95
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 57028147) is N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C(N(Cc1ccnc2ccccc12)[C@H]1CCN(Cc2ccnc3ccccc23)[C@H](Cc2ccccc2)C1)C(F)(F)F.
What is the InChIKey of N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is ACUWJENMRJJMIJ-WUFINQPMSA-N. The full InChI is InChI=1S/C34H31F3N4O/c35-34(36,37)33(42)41(23-26-15-18-39-32-13-7-5-11-30(26)32)27-16-19-40(28(21-27)20-24-8-2-1-3-9-24)22-25-14-17-38-31-12-6-4-10-29(25)31/h1-15,17-18,27-28H,16,19-23H2/t27-,28+/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 568.64 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-(quinolin-4-ylmethyl)piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 57028147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).