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

C33H36ClF3N4O4 — CID 57402055

IUPAC(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C33H36ClF3N4O4/c1-44-14-3-5-23-16-22(26(34)17-39-23)20-40(24-10-11-24)33(43)29-18-38-19-30(42)41(29)25-8-6-21(7-9-25)4-2-15-45-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16-17,24,29,38H,2-5,10-11,14-15,18-20H2,1H3/t29-/m1/s1
InChIKeyMVXUANGOKWZRSI-GDLZYMKVSA-N
MW645.12 g/mol
LogP5.24
Rot. Bonds14

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

(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (PubChem CID 57402055) has the molecular formula C33H36ClF3N4O4 and a molecular weight of 645.12 g/mol. Its IUPAC name is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
PubChem CID57402055
Molecular FormulaC33H36ClF3N4O4
Molecular Weight645.12 g/mol
Exact Mass644.24
IUPAC Name(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)cn1
InChIInChI=1S/C33H36ClF3N4O4/c1-44-14-3-5-23-16-22(26(34)17-39-23)20-40(24-10-11-24)33(43)29-18-38-19-30(42)41(29)25-8-6-21(7-9-25)4-2-15-45-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16-17,24,29,38H,2-5,10-11,14-15,18-20H2,1H3/t29-/m1/s1
InChIKeyMVXUANGOKWZRSI-GDLZYMKVSA-N
XLogP5.24
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.12
LogP ≤ 55.24
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'}

Analyze (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (CID 57402055) is (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]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)-4-pyridinyl]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)-4-pyridinyl]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)cn1.
What is the InChIKey of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The InChIKey is MVXUANGOKWZRSI-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H36ClF3N4O4/c1-44-14-3-5-23-16-22(26(34)17-39-23)20-40(24-10-11-24)33(43)29-18-38-19-30(42)41(29)25-8-6-21(7-9-25)4-2-15-45-32-28(36)13-12-27(35)31(32)37/h6-9,12-13,16-17,24,29,38H,2-5,10-11,14-15,18-20H2,1H3/t29-/m1/s1.
What are the key properties of (2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
(2R)-N-[[5-chloro-2-(3-methoxypropyl)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide has a molecular weight of 645.12 g/mol, XLogP of 5.24, 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)-4-pyridinyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57402055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).