(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

C33H36ClF3N4O5 — CID 57393309

IUPAC(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H36ClF3N4O5/c1-45-14-3-5-25-16-22(26(34)20-40(25)44)19-39(23-10-11-23)33(43)29-17-38-18-30(42)41(29)24-8-6-21(7-9-24)4-2-15-46-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16,20,23,29,38H,2-5,10-11,14-15,17-19H2,1H3/t29-/m1/s1
InChIKeyJDVYCEDUXCROFT-GDLZYMKVSA-N
MW661.12 g/mol
LogP4.48
Rot. Bonds14

About (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (PubChem CID 57393309) has the molecular formula C33H36ClF3N4O5 and a molecular weight of 661.12 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
PubChem CID57393309
Molecular FormulaC33H36ClF3N4O5
Molecular Weight661.12 g/mol
Exact Mass660.23
IUPAC Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESCOCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c(Cl)c[n+]1[O-]
InChIInChI=1S/C33H36ClF3N4O5/c1-45-14-3-5-25-16-22(26(34)20-40(25)44)19-39(23-10-11-23)33(43)29-17-38-18-30(42)41(29)24-8-6-21(7-9-24)4-2-15-46-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16,20,23,29,38H,2-5,10-11,14-15,17-19H2,1H3/t29-/m1/s1
InChIKeyJDVYCEDUXCROFT-GDLZYMKVSA-N
XLogP4.48
TPSA98.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.12
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (CID 57393309) is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.
What is the SMILES notation for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is COCCCc1cc(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c(Cl)c[n+]1[O-].
What is the InChIKey of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The InChIKey is JDVYCEDUXCROFT-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H36ClF3N4O5/c1-45-14-3-5-25-16-22(26(34)20-40(25)44)19-39(23-10-11-23)33(43)29-17-38-18-30(42)41(29)24-8-6-21(7-9-24)4-2-15-46-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16,20,23,29,38H,2-5,10-11,14-15,17-19H2,1H3/t29-/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
(2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide has a molecular weight of 661.12 g/mol, XLogP of 4.48, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[5-chloro-2-(3-methoxypropyl)-1-oxidopyridin-1-ium-4-yl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57393309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).