9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C38H38F3N3O3 — CID 19705162

IUPAC9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CC(O)CCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H38F3N3O3/c39-38(40,41)25-42-36(47)37(33-12-6-4-10-31(33)32-11-5-7-13-34(32)37)21-18-30(45)24-44-22-19-29(20-23-44)43-35(46)28-16-14-27(15-17-28)26-8-2-1-3-9-26/h1-17,29-30,45H,18-25H2,(H,42,47)(H,43,46)
InChIKeyYFWQFVZTPVABNQ-UHFFFAOYSA-N
MW641.73 g/mol
LogP6.33
Rot. Bonds10

About 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 19705162) has the molecular formula C38H38F3N3O3 and a molecular weight of 641.73 g/mol. Its IUPAC name is 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID19705162
Molecular FormulaC38H38F3N3O3
Molecular Weight641.73 g/mol
Exact Mass641.29
IUPAC Name9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NC1CCN(CC(O)CCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C38H38F3N3O3/c39-38(40,41)25-42-36(47)37(33-12-6-4-10-31(33)32-11-5-7-13-34(32)37)21-18-30(45)24-44-22-19-29(20-23-44)43-35(46)28-16-14-27(15-17-28)26-8-2-1-3-9-26/h1-17,29-30,45H,18-25H2,(H,42,47)(H,43,46)
InChIKeyYFWQFVZTPVABNQ-UHFFFAOYSA-N
XLogP6.33
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 56.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 19705162) is 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NC1CCN(CC(O)CCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is YFWQFVZTPVABNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F3N3O3/c39-38(40,41)25-42-36(47)37(33-12-6-4-10-31(33)32-11-5-7-13-34(32)37)21-18-30(45)24-44-22-19-29(20-23-44)43-35(46)28-16-14-27(15-17-28)26-8-2-1-3-9-26/h1-17,29-30,45H,18-25H2,(H,42,47)(H,43,46).
What are the key properties of 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 641.73 g/mol, XLogP of 6.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-hydroxy-4-[4-[(4-phenylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 19705162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).