1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

C37H37F3N4O2 — CID 67652413

IUPAC1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCCCC2)cc(NC(=O)c2ccccc2-c2ccccn2)c2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H37F3N4O2/c1-2-3-13-28-31(44-20-11-4-12-21-44)22-30(43-35(45)27-17-8-5-14-24(27)29-18-9-10-19-41-29)32-25-15-6-7-16-26(25)34(33(28)32)36(46)42-23-37(38,39)40/h5-10,14-19,22,34H,2-4,11-13,20-21,23H2,1H3,(H,42,46)(H,43,45)
InChIKeyMVUJHHIEFFAJDW-UHFFFAOYSA-N
MW626.72 g/mol
LogP8.12
Rot. Bonds9

About 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide

1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (PubChem CID 67652413) has the molecular formula C37H37F3N4O2 and a molecular weight of 626.72 g/mol. Its IUPAC name is 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.

Molecular Properties

Compound Name1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
PubChem CID67652413
Molecular FormulaC37H37F3N4O2
Molecular Weight626.72 g/mol
Exact Mass626.29
IUPAC Name1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide
SMILESCCCCc1c(N2CCCCC2)cc(NC(=O)c2ccccc2-c2ccccn2)c2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2
InChIInChI=1S/C37H37F3N4O2/c1-2-3-13-28-31(44-20-11-4-12-21-44)22-30(43-35(45)27-17-8-5-14-24(27)29-18-9-10-19-41-29)32-25-15-6-7-16-26(25)34(33(28)32)36(46)42-23-37(38,39)40/h5-10,14-19,22,34H,2-4,11-13,20-21,23H2,1H3,(H,42,46)(H,43,45)
InChIKeyMVUJHHIEFFAJDW-UHFFFAOYSA-N
XLogP8.12
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.72
LogP ≤ 58.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The IUPAC name of 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide (CID 67652413) is 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide.
What is the SMILES notation for 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The canonical SMILES for 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is CCCCc1c(N2CCCCC2)cc(NC(=O)c2ccccc2-c2ccccn2)c2c1C(C(=O)NCC(F)(F)F)c1ccccc1-2.
What is the InChIKey of 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
The InChIKey is MVUJHHIEFFAJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F3N4O2/c1-2-3-13-28-31(44-20-11-4-12-21-44)22-30(43-35(45)27-17-8-5-14-24(27)29-18-9-10-19-41-29)32-25-15-6-7-16-26(25)34(33(28)32)36(46)42-23-37(38,39)40/h5-10,14-19,22,34H,2-4,11-13,20-21,23H2,1H3,(H,42,46)(H,43,45).
What are the key properties of 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide?
1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide has a molecular weight of 626.72 g/mol, XLogP of 8.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-piperidin-1-yl-4-[(2-pyridin-2-ylbenzoyl)amino]-N-(2,2,2-trifluoroethyl)-9H-fluorene-9-carboxamide is sourced from PubChem (CID 67652413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).