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

C34H36ClF3N4O4 — CID 57401538

IUPAC(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESCCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1
InChIInChI=1S/C34H36ClF3N4O4/c1-2-30(43)40-17-22-7-12-26(35)23(16-22)20-41(24-10-11-24)34(45)29-18-39-19-31(44)42(29)25-8-5-21(6-9-25)4-3-15-46-33-28(37)14-13-27(36)32(33)38/h5-9,12-14,16,24,29,39H,2-4,10-11,15,17-20H2,1H3,(H,40,43)/t29-/m1/s1
InChIKeyJCTWRANIWWXHMU-GDLZYMKVSA-N
MW657.13 g/mol
LogP5.29
Rot. Bonds13

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

(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (PubChem CID 57401538) has the molecular formula C34H36ClF3N4O4 and a molecular weight of 657.13 g/mol. Its IUPAC name is (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
PubChem CID57401538
Molecular FormulaC34H36ClF3N4O4
Molecular Weight657.13 g/mol
Exact Mass656.24
IUPAC Name(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESCCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1
InChIInChI=1S/C34H36ClF3N4O4/c1-2-30(43)40-17-22-7-12-26(35)23(16-22)20-41(24-10-11-24)34(45)29-18-39-19-31(44)42(29)25-8-5-21(6-9-25)4-3-15-46-33-28(37)14-13-27(36)32(33)38/h5-9,12-14,16,24,29,39H,2-4,10-11,15,17-20H2,1H3,(H,40,43)/t29-/m1/s1
InChIKeyJCTWRANIWWXHMU-GDLZYMKVSA-N
XLogP5.29
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.13
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (CID 57401538) is (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]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-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is CCC(=O)NCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC(=O)N2c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C2CC2)c1.
What is the InChIKey of (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The InChIKey is JCTWRANIWWXHMU-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H36ClF3N4O4/c1-2-30(43)40-17-22-7-12-26(35)23(16-22)20-41(24-10-11-24)34(45)29-18-39-19-31(44)42(29)25-8-5-21(6-9-25)4-3-15-46-33-28(37)14-13-27(36)32(33)38/h5-9,12-14,16,24,29,39H,2-4,10-11,15,17-20H2,1H3,(H,40,43)/t29-/m1/s1.
What are the key properties of (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
(2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide has a molecular weight of 657.13 g/mol, XLogP of 5.29, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-chloro-5-[(propanoylamino)methyl]phenyl]methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57401538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).