N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

C36H34F3N5O2 — CID 57245952

IUPACN-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C([C@@H]1Cc2c([nH]c3ccccc23)CN1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C36H34F3N5O2/c37-36(38,39)35(46)44(22-24-14-16-40-30-12-6-4-10-27(24)30)25-15-17-43(26(19-25)18-23-8-2-1-3-9-23)34(45)32-20-29-28-11-5-7-13-31(28)42-33(29)21-41-32/h1-14,16,25-26,32,41-42H,15,17-22H2/t25-,26+,32-/m0/s1
InChIKeyWISVSBKEOCTDSC-BKQYKDOASA-N
MW625.70 g/mol
LogP5.92
Rot. Bonds6

About N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide

N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (PubChem CID 57245952) has the molecular formula C36H34F3N5O2 and a molecular weight of 625.70 g/mol. Its IUPAC name is N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
PubChem CID57245952
Molecular FormulaC36H34F3N5O2
Molecular Weight625.70 g/mol
Exact Mass625.27
IUPAC NameN-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide
SMILESO=C([C@@H]1Cc2c([nH]c3ccccc23)CN1)N1CC[C@H](N(Cc2ccnc3ccccc23)C(=O)C(F)(F)F)C[C@H]1Cc1ccccc1
InChIInChI=1S/C36H34F3N5O2/c37-36(38,39)35(46)44(22-24-14-16-40-30-12-6-4-10-27(24)30)25-15-17-43(26(19-25)18-23-8-2-1-3-9-23)34(45)32-20-29-28-11-5-7-13-31(28)42-33(29)21-41-32/h1-14,16,25-26,32,41-42H,15,17-22H2/t25-,26+,32-/m0/s1
InChIKeyWISVSBKEOCTDSC-BKQYKDOASA-N
XLogP5.92
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.70
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The IUPAC name of N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide (CID 57245952) is N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide.
What is the SMILES notation for N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The canonical SMILES for N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is O=C([C@@H]1Cc2c([nH]c3ccccc23)CN1)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-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
The InChIKey is WISVSBKEOCTDSC-BKQYKDOASA-N. The full InChI is InChI=1S/C36H34F3N5O2/c37-36(38,39)35(46)44(22-24-14-16-40-30-12-6-4-10-27(24)30)25-15-17-43(26(19-25)18-23-8-2-1-3-9-23)34(45)32-20-29-28-11-5-7-13-31(28)42-33(29)21-41-32/h1-14,16,25-26,32,41-42H,15,17-22H2/t25-,26+,32-/m0/s1.
What are the key properties of N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide?
N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide has a molecular weight of 625.70 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-2-benzyl-1-[(3S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]piperidin-4-yl]-2,2,2-trifluoro-N-(quinolin-4-ylmethyl)acetamide is sourced from PubChem (CID 57245952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).