1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide

C41H41F3N4O2 — CID 10283359

IUPAC1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide
SMILESO=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C41H41F3N4O2/c42-41(43,44)28-45-39(50)40(33-17-6-4-15-30(33)31-16-5-7-18-34(31)40)23-9-11-24-47-26-22-32-35(19-12-21-36(32)47)46-38(49)37-20-8-10-25-48(37)27-29-13-2-1-3-14-29/h1-7,12-19,21-22,26,37H,8-11,20,23-25,27-28H2,(H,45,50)(H,46,49)
InChIKeyNZJUDBSWSCGNLV-UHFFFAOYSA-N
MW678.80 g/mol
LogP8.45
Rot. Bonds11

About 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide

1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide (PubChem CID 10283359) has the molecular formula C41H41F3N4O2 and a molecular weight of 678.80 g/mol. Its IUPAC name is 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide
PubChem CID10283359
Molecular FormulaC41H41F3N4O2
Molecular Weight678.80 g/mol
Exact Mass678.32
IUPAC Name1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide
SMILESO=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCCCN1Cc1ccccc1
InChIInChI=1S/C41H41F3N4O2/c42-41(43,44)28-45-39(50)40(33-17-6-4-15-30(33)31-16-5-7-18-34(31)40)23-9-11-24-47-26-22-32-35(19-12-21-36(32)47)46-38(49)37-20-8-10-25-48(37)27-29-13-2-1-3-14-29/h1-7,12-19,21-22,26,37H,8-11,20,23-25,27-28H2,(H,45,50)(H,46,49)
InChIKeyNZJUDBSWSCGNLV-UHFFFAOYSA-N
XLogP8.45
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.80
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-[3-oxo-3-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butylamino]propyl]piperidine-2-carboxamide
CID 10189527
9-[4-[4-[(2-pyridin-2-ylbenzoyl)amino]indol-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409293
(2R)-1-benzyl-N-(2-hydroxyphenyl)pyrrolidine-2-carboxamide
CID 51861391
9-[5-[(3-benzamidocyclohexanecarbonyl)amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891317
9-[4-[4-[(6-phenylcyclohexene-1-carbonyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 19705166
9-[5-[[4-[[hydroxy-[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]cyclohexanecarbonyl]amino]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891339
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
9-[4-(5-benzamidobenzimidazol-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 18409344
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
4-[[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]methyl]benzoic acid
CID 124703936
1-benzyl-N-[3-(methylamino)propyl]piperidine-2-carboxamide;dihydrochloride
CID 119433038
(2S)-1-benzyl-N-[3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 39855223

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide?
The IUPAC name of 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide (CID 10283359) is 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide.
What is the SMILES notation for 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide?
The canonical SMILES for 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide is O=C(Nc1cccc2c1ccn2CCCCC1(C(=O)NCC(F)(F)F)c2ccccc2-c2ccccc21)C1CCCCN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide?
The InChIKey is NZJUDBSWSCGNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F3N4O2/c42-41(43,44)28-45-39(50)40(33-17-6-4-15-30(33)31-16-5-7-18-34(31)40)23-9-11-24-47-26-22-32-35(19-12-21-36(32)47)46-38(49)37-20-8-10-25-48(37)27-29-13-2-1-3-14-29/h1-7,12-19,21-22,26,37H,8-11,20,23-25,27-28H2,(H,45,50)(H,46,49).
What are the key properties of 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide?
1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide has a molecular weight of 678.80 g/mol, XLogP of 8.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-[1-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]indol-4-yl]piperidine-2-carboxamide is sourced from PubChem (CID 10283359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).