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

C30H29ClF3N3O3 — CID 57392554

IUPAC(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESO=C([C@H]1CNCC(=O)N1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)N(Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C30H29ClF3N3O3/c31-21-5-1-3-20(15-21)18-36(22-10-11-22)30(39)26-16-35-17-27(38)37(26)23-8-6-19(7-9-23)4-2-14-40-29-25(33)13-12-24(32)28(29)34/h1,3,5-9,12-13,15,22,26,35H,2,4,10-11,14,16-18H2/t26-/m1/s1
InChIKeyZELIMDBCVOCTPX-AREMUKBSSA-N
MW572.03 g/mol
LogP5.26
Rot. Bonds10

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

(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (PubChem CID 57392554) has the molecular formula C30H29ClF3N3O3 and a molecular weight of 572.03 g/mol. Its IUPAC name is (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
PubChem CID57392554
Molecular FormulaC30H29ClF3N3O3
Molecular Weight572.03 g/mol
Exact Mass571.18
IUPAC Name(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide
SMILESO=C([C@H]1CNCC(=O)N1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)N(Cc1cccc(Cl)c1)C1CC1
InChIInChI=1S/C30H29ClF3N3O3/c31-21-5-1-3-20(15-21)18-36(22-10-11-22)30(39)26-16-35-17-27(38)37(26)23-8-6-19(7-9-23)4-2-14-40-29-25(33)13-12-24(32)28(29)34/h1,3,5-9,12-13,15,22,26,35H,2,4,10-11,14,16-18H2/t26-/m1/s1
InChIKeyZELIMDBCVOCTPX-AREMUKBSSA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.03
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The IUPAC name of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide (CID 57392554) is (2R)-N-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The canonical SMILES for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is O=C([C@H]1CNCC(=O)N1c1ccc(CCCOc2c(F)ccc(F)c2F)cc1)N(Cc1cccc(Cl)c1)C1CC1.
What is the InChIKey of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
The InChIKey is ZELIMDBCVOCTPX-AREMUKBSSA-N. The full InChI is InChI=1S/C30H29ClF3N3O3/c31-21-5-1-3-20(15-21)18-36(22-10-11-22)30(39)26-16-35-17-27(38)37(26)23-8-6-19(7-9-23)4-2-14-40-29-25(33)13-12-24(32)28(29)34/h1,3,5-9,12-13,15,22,26,35H,2,4,10-11,14,16-18H2/t26-/m1/s1.
What are the key properties of (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide?
(2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide has a molecular weight of 572.03 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(3-chlorophenyl)methyl]-N-cyclopropyl-6-oxo-1-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 57392554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).