tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate

C28H35Cl2FN2O2 — CID 146461988

IUPACtert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C[C@H]1C
InChIInChI=1S/C28H35Cl2FN2O2/c1-17-15-32(8-9-33(17)18(2)20-10-22(29)13-23(30)11-20)16-21-12-26(31)25(14-24(21)19-6-7-19)27(34)35-28(3,4)5/h10-14,17-19H,6-9,15-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyDDYHSFUOIQBWNF-QNSVNVJESA-N
MW521.50 g/mol
LogP7.23
Rot. Bonds6

About tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate (PubChem CID 146461988) has the molecular formula C28H35Cl2FN2O2 and a molecular weight of 521.50 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
PubChem CID146461988
Molecular FormulaC28H35Cl2FN2O2
Molecular Weight521.50 g/mol
Exact Mass520.21
IUPAC Nametert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate
SMILESCC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C[C@H]1C
InChIInChI=1S/C28H35Cl2FN2O2/c1-17-15-32(8-9-33(17)18(2)20-10-22(29)13-23(30)11-20)16-21-12-26(31)25(14-24(21)19-6-7-19)27(34)35-28(3,4)5/h10-14,17-19H,6-9,15-16H2,1-5H3/t17-,18?/m1/s1
InChIKeyDDYHSFUOIQBWNF-QNSVNVJESA-N
XLogP7.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.50
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate (CID 146461988) is tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate is CC(c1cc(Cl)cc(Cl)c1)N1CCN(Cc2cc(F)c(C(=O)OC(C)(C)C)cc2C2CC2)C[C@H]1C.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate?
The InChIKey is DDYHSFUOIQBWNF-QNSVNVJESA-N. The full InChI is InChI=1S/C28H35Cl2FN2O2/c1-17-15-32(8-9-33(17)18(2)20-10-22(29)13-23(30)11-20)16-21-12-26(31)25(14-24(21)19-6-7-19)27(34)35-28(3,4)5/h10-14,17-19H,6-9,15-16H2,1-5H3/t17-,18?/m1/s1.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate has a molecular weight of 521.50 g/mol, XLogP of 7.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-4-[[(3R)-4-[1-(3,5-dichlorophenyl)ethyl]-3-methylpiperazin-1-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 146461988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).