9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

C31H39F3NO6P — CID 22891375

IUPAC9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCC2CCCO2)OCC2CCCO2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39F3NO6P/c32-31(33,34)22-35-29(36)30(27-14-4-2-12-25(27)26-13-3-5-15-28(26)30)16-6-1-7-19-42(37,40-20-23-10-8-17-38-23)41-21-24-11-9-18-39-24/h2-5,12-15,23-24H,1,6-11,16-22H2,(H,35,36)
InChIKeyMRLIOAHGEKCPFR-UHFFFAOYSA-N
MW609.62 g/mol
LogP6.78
Rot. Bonds14

About 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide

9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (PubChem CID 22891375) has the molecular formula C31H39F3NO6P and a molecular weight of 609.62 g/mol. Its IUPAC name is 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.

Molecular Properties

Compound Name9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
PubChem CID22891375
Molecular FormulaC31H39F3NO6P
Molecular Weight609.62 g/mol
Exact Mass609.25
IUPAC Name9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCC2CCCO2)OCC2CCCO2)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H39F3NO6P/c32-31(33,34)22-35-29(36)30(27-14-4-2-12-25(27)26-13-3-5-15-28(26)30)16-6-1-7-19-42(37,40-20-23-10-8-17-38-23)41-21-24-11-9-18-39-24/h2-5,12-15,23-24H,1,6-11,16-22H2,(H,35,36)
InChIKeyMRLIOAHGEKCPFR-UHFFFAOYSA-N
XLogP6.78
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-(5-diethoxyphosphorylpentyl)-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 15428268
9-[4-(3-benzamidopropanoylamino)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22891220
9-(4-bromobutyl)-N-(2,2,3,3,3-pentafluoropropyl)fluorene-9-carboxamide
CID 22636275
9-[4-[4-[(3-methylbenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54147603
9-[4-[1-oxido-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-ium-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 122392074
9-[4-[4-(pentanoylamino)piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54156865
9-[4-[(5R)-5-[[2-(4-methylphenyl)benzoyl]amino]-1,3-oxathian-2-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 59916717
9-[4-[4-[(2-anilinobenzoyl)amino]piperidin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 54531955
9-[4-[4-[2-(oxan-2-ylmethyl)-1-oxo-3,4-dihydroisoquinolin-7-yl]piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22180231
9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)thioxanthene-9-carboxamide
CID 22180397
2-benzamido-N-[5-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]pentyl]pentanediamide
CID 22891072
9-[4-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107

Frequently Asked Questions

What is the IUPAC name of 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The IUPAC name of 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide (CID 22891375) is 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide.
What is the SMILES notation for 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The canonical SMILES for 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCCP(=O)(OCC2CCCO2)OCC2CCCO2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
The InChIKey is MRLIOAHGEKCPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39F3NO6P/c32-31(33,34)22-35-29(36)30(27-14-4-2-12-25(27)26-13-3-5-15-28(26)30)16-6-1-7-19-42(37,40-20-23-10-8-17-38-23)41-21-24-11-9-18-39-24/h2-5,12-15,23-24H,1,6-11,16-22H2,(H,35,36).
What are the key properties of 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide?
9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide has a molecular weight of 609.62 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-[bis(oxolan-2-ylmethoxy)phosphoryl]pentyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide is sourced from PubChem (CID 22891375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).