9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

C31H31F3N4O3 — CID 22636281

IUPAC9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc4ccccc4o3)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H31F3N4O3/c32-31(33,34)21-35-28(39)30(22-9-1-4-12-25(22)40-26-13-5-2-10-23(26)30)15-7-8-16-37-17-19-38(20-18-37)29-36-24-11-3-6-14-27(24)41-29/h1-6,9-14H,7-8,15-21H2,(H,35,39)
InChIKeyCSWDIDFLJCLNSM-UHFFFAOYSA-N
MW564.61 g/mol
LogP5.89
Rot. Bonds8

About 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (PubChem CID 22636281) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.

Molecular Properties

Compound Name9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
PubChem CID22636281
Molecular FormulaC31H31F3N4O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
SMILESO=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc4ccccc4o3)CC2)c2ccccc2Oc2ccccc21
InChIInChI=1S/C31H31F3N4O3/c32-31(33,34)21-35-28(39)30(22-9-1-4-12-25(22)40-26-13-5-2-10-23(26)30)15-7-8-16-37-17-19-38(20-18-37)29-36-24-11-3-6-14-27(24)41-29/h1-6,9-14H,7-8,15-21H2,(H,35,39)
InChIKeyCSWDIDFLJCLNSM-UHFFFAOYSA-N
XLogP5.89
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide
CID 22636324
9-[4-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22640142
9-[4-(4-quinazolin-2-yl-1,4-diazepan-1-yl)butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636289
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-[4-(4-aminophenyl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide;hydrochloride
CID 22640107
[9-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]fluoren-9-yl] N-(2,2,2-trifluoroethyl)carbamate
CID 70139957
9-[4-[4-(5-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)fluorene-9-carboxamide
CID 22636367
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)thioxanthen-9-yl]butyl]piperazin-1-yl]benzoate
CID 22180300
N-[2-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]ethyl]-2-fluorobenzamide
CID 133293554
N-(2,2,2-trifluoroethyl)-9-[4-[4-[3-[4-(trifluoromethyl)phenyl]phenyl]piperazin-1-yl]butyl]fluorene-9-carboxamide
CID 22640147
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
ethyl 4-[4-[4-[9-(2,2,2-trifluoroethylcarbamoyl)fluoren-9-yl]butyl]piperazin-1-yl]-2-(trifluoromethyl)benzoate
CID 22180600

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The IUPAC name of 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide (CID 22636281) is 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide.
What is the SMILES notation for 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The canonical SMILES for 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is O=C(NCC(F)(F)F)C1(CCCCN2CCN(c3nc4ccccc4o3)CC2)c2ccccc2Oc2ccccc21.
What is the InChIKey of 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
The InChIKey is CSWDIDFLJCLNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c32-31(33,34)21-35-28(39)30(22-9-1-4-12-25(22)40-26-13-5-2-10-23(26)30)15-7-8-16-37-17-19-38(20-18-37)29-36-24-11-3-6-14-27(24)41-29/h1-6,9-14H,7-8,15-21H2,(H,35,39).
What are the key properties of 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide?
9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide has a molecular weight of 564.61 g/mol, XLogP of 5.89, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]butyl]-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide is sourced from PubChem (CID 22636281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).