N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide

C35H39F3N4O5 — CID 139462541

IUPACN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OCCN2CCN(CC(F)(F)F)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C35H39F3N4O5/c1-23-18-29-33(44)28-10-9-26(46-27-8-6-24(39-21-27)7-11-32(43)40-25-4-2-3-5-25)20-30(28)47-34(29)31(19-23)45-17-16-41-12-14-42(15-13-41)22-35(36,37)38/h6,8-10,18-21,25H,2-5,7,11-17,22H2,1H3,(H,40,43)
InChIKeyHNFWLNRGNLBPCZ-UHFFFAOYSA-N
MW652.71 g/mol
LogP5.99
Rot. Bonds11

About N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide

N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide (PubChem CID 139462541) has the molecular formula C35H39F3N4O5 and a molecular weight of 652.71 g/mol. Its IUPAC name is N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
PubChem CID139462541
Molecular FormulaC35H39F3N4O5
Molecular Weight652.71 g/mol
Exact Mass652.29
IUPAC NameN-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide
SMILESCc1cc(OCCN2CCN(CC(F)(F)F)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1
InChIInChI=1S/C35H39F3N4O5/c1-23-18-29-33(44)28-10-9-26(46-27-8-6-24(39-21-27)7-11-32(43)40-25-4-2-3-5-25)20-30(28)47-34(29)31(19-23)45-17-16-41-12-14-42(15-13-41)22-35(36,37)38/h6,8-10,18-21,25H,2-5,7,11-17,22H2,1H3,(H,40,43)
InChIKeyHNFWLNRGNLBPCZ-UHFFFAOYSA-N
XLogP5.99
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The IUPAC name of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide (CID 139462541) is N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide.
What is the SMILES notation for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The canonical SMILES for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide is Cc1cc(OCCN2CCN(CC(F)(F)F)CC2)c2oc3cc(Oc4ccc(CCC(=O)NC5CCCC5)nc4)ccc3c(=O)c2c1.
What is the InChIKey of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
The InChIKey is HNFWLNRGNLBPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N4O5/c1-23-18-29-33(44)28-10-9-26(46-27-8-6-24(39-21-27)7-11-32(43)40-25-4-2-3-5-25)20-30(28)47-34(29)31(19-23)45-17-16-41-12-14-42(15-13-41)22-35(36,37)38/h6,8-10,18-21,25H,2-5,7,11-17,22H2,1H3,(H,40,43).
What are the key properties of N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide?
N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide has a molecular weight of 652.71 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[5-[7-methyl-9-oxo-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethoxy]xanthen-3-yl]oxy-2-pyridinyl]propanamide is sourced from PubChem (CID 139462541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).