2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C31H27F3N4O2 — CID 67628180

IUPAC2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCc1c(N)c(-c2ccc(NC(=O)c3ccccc3)nc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H27F3N4O2/c1-2-8-22-26-24(20-11-6-7-12-21(20)27(26)30(40)37-17-31(32,33)34)15-23(28(22)35)19-13-14-25(36-16-19)38-29(39)18-9-4-3-5-10-18/h3-7,9-16,27H,2,8,17,35H2,1H3,(H,37,40)(H,36,38,39)
InChIKeyOXMGXZHXVJFOQE-UHFFFAOYSA-N
MW544.58 g/mol
LogP6.33
Rot. Bonds7

About 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67628180) has the molecular formula C31H27F3N4O2 and a molecular weight of 544.58 g/mol. Its IUPAC name is 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67628180
Molecular FormulaC31H27F3N4O2
Molecular Weight544.58 g/mol
Exact Mass544.21
IUPAC Name2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCc1c(N)c(-c2ccc(NC(=O)c3ccccc3)nc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C31H27F3N4O2/c1-2-8-22-26-24(20-11-6-7-12-21(20)27(26)30(40)37-17-31(32,33)34)15-23(28(22)35)19-13-14-25(36-16-19)38-29(39)18-9-4-3-5-10-18/h3-7,9-16,27H,2,8,17,35H2,1H3,(H,37,40)(H,36,38,39)
InChIKeyOXMGXZHXVJFOQE-UHFFFAOYSA-N
XLogP6.33
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67628180) is 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCc1c(N)c(-c2ccc(NC(=O)c3ccccc3)nc2)cc2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is OXMGXZHXVJFOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O2/c1-2-8-22-26-24(20-11-6-7-12-21(20)27(26)30(40)37-17-31(32,33)34)15-23(28(22)35)19-13-14-25(36-16-19)38-29(39)18-9-4-3-5-10-18/h3-7,9-16,27H,2,8,17,35H2,1H3,(H,37,40)(H,36,38,39).
What are the key properties of 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 544.58 g/mol, XLogP of 6.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(6-benzamido-3-pyridinyl)-1-propyl-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67628180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).