9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H25Cl2F3N4O2 — CID 18409304

IUPAC9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C31H25Cl2F3N4O2/c32-19-10-12-26(33)23(16-19)28(41)40-27-13-11-20(17-38-27)37-15-5-14-30(29(42)39-18-31(34,35)36)24-8-3-1-6-21(24)22-7-2-4-9-25(22)30/h1-4,6-13,16-17,37H,5,14-15,18H2,(H,39,42)(H,38,40,41)
InChIKeyRDERBDSAZQNESG-UHFFFAOYSA-N
MW613.47 g/mol
LogP7.48
Rot. Bonds9

About 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 18409304) has the molecular formula C31H25Cl2F3N4O2 and a molecular weight of 613.47 g/mol. Its IUPAC name is 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID18409304
Molecular FormulaC31H25Cl2F3N4O2
Molecular Weight613.47 g/mol
Exact Mass612.13
IUPAC Name9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(Nc1ccc(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1cc(Cl)ccc1Cl
InChIInChI=1S/C31H25Cl2F3N4O2/c32-19-10-12-26(33)23(16-19)28(41)40-27-13-11-20(17-38-27)37-15-5-14-30(29(42)39-18-31(34,35)36)24-8-3-1-6-21(24)22-7-2-4-9-25(22)30/h1-4,6-13,16-17,37H,5,14-15,18H2,(H,39,42)(H,38,40,41)
InChIKeyRDERBDSAZQNESG-UHFFFAOYSA-N
XLogP7.48
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.47
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 18409304) is 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(Nc1ccc(NCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)cn1)c1cc(Cl)ccc1Cl.
What is the InChIKey of 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is RDERBDSAZQNESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl2F3N4O2/c32-19-10-12-26(33)23(16-19)28(41)40-27-13-11-20(17-38-27)37-15-5-14-30(29(42)39-18-31(34,35)36)24-8-3-1-6-21(24)22-7-2-4-9-25(22)30/h1-4,6-13,16-17,37H,5,14-15,18H2,(H,39,42)(H,38,40,41).
What are the key properties of 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 613.47 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[[6-[(2,5-dichlorobenzoyl)amino]-3-pyridinyl]amino]propyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 18409304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).