(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

C19H16Cl2F4N4O2 — CID 166110965

IUPAC(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C19H16Cl2F4N4O2/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(20)14(21)15(11)22)10-2-5-13(27-8-10)19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16-/m1/s1
InChIKeyUYRUSJTXAPUBCD-JDNHERCYSA-N
MW479.26 g/mol
LogP4.17
Rot. Bonds3

About (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 166110965) has the molecular formula C19H16Cl2F4N4O2 and a molecular weight of 479.26 g/mol. Its IUPAC name is (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID166110965
Molecular FormulaC19H16Cl2F4N4O2
Molecular Weight479.26 g/mol
Exact Mass478.06
IUPAC Name(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(Cl)c1F
InChIInChI=1S/C19H16Cl2F4N4O2/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(20)14(21)15(11)22)10-2-5-13(27-8-10)19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16-/m1/s1
InChIKeyUYRUSJTXAPUBCD-JDNHERCYSA-N
XLogP4.17
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.26
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110743
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(trifluoromethoxy)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 171573654
(2R)-N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110801
N-[(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173901
(2R)-N-[(S)-(3-chloro-2,4-difluorophenyl)-[6-(difluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110822
(2R)-N-[(R)-(3-chloro-2,4-difluorophenyl)-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110892
(2R)-N-[(3-chloro-4-fluorophenyl)-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110780
N-[(4-chlorophenyl)-[2-(trifluoromethyl)pyrimidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167173896
(2R)-N-[[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 175525862
(2R)-N-[(S)-[5-chloro-6-(trifluoromethyl)-3-pyridinyl]-(4-cyclopropyloxy-3-fluorophenyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166110938
(2R)-2-methyl-3-oxo-N-[(R)-[4-(trifluoromethoxy)phenyl]-[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]piperazine-1-carboxamide
CID 166110874
(2R)-N-[(3-chloro-2,4-difluorophenyl)-(3-methylidenecyclobutyl)methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 166045468

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 166110965) is (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@@H]1C(=O)NCCN1C(=O)N[C@H](c1ccc(C(F)(F)F)nc1)c1ccc(Cl)c(Cl)c1F.
What is the InChIKey of (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is UYRUSJTXAPUBCD-JDNHERCYSA-N. The full InChI is InChI=1S/C19H16Cl2F4N4O2/c1-9-17(30)26-6-7-29(9)18(31)28-16(11-3-4-12(20)14(21)15(11)22)10-2-5-13(27-8-10)19(23,24)25/h2-5,8-9,16H,6-7H2,1H3,(H,26,30)(H,28,31)/t9-,16-/m1/s1.
What are the key properties of (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 479.26 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(R)-(3,4-dichloro-2-fluorophenyl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 166110965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).