(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide

C19H19ClF3N5O3 — CID 27207822

IUPAC(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H19ClF3N5O3/c1-12(18(29)25-14-2-4-15(5-3-14)28(30)31)26-6-8-27(9-7-26)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-12H,6-9H2,1H3,(H,25,29)/t12-/m1/s1
InChIKeyMWPJWJRHHARHEB-GFCCVEGCSA-N
MW457.84 g/mol
LogP3.81
Rot. Bonds5

About (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide

(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide (PubChem CID 27207822) has the molecular formula C19H19ClF3N5O3 and a molecular weight of 457.84 g/mol. Its IUPAC name is (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
PubChem CID27207822
Molecular FormulaC19H19ClF3N5O3
Molecular Weight457.84 g/mol
Exact Mass457.11
IUPAC Name(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
SMILESC[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H19ClF3N5O3/c1-12(18(29)25-14-2-4-15(5-3-14)28(30)31)26-6-8-27(9-7-26)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-12H,6-9H2,1H3,(H,25,29)/t12-/m1/s1
InChIKeyMWPJWJRHHARHEB-GFCCVEGCSA-N
XLogP3.81
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.84
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
CID 42998928
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-morpholin-4-ylphenyl)propanamide
CID 31372423
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(3-fluorophenyl)propanamide
CID 24506854
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27172955
N-(2-chloro-3-pyridinyl)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46560926
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 46560870
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-naphthalen-1-ylpropanamide
CID 55354533
N-benzhydryl-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 4968239
(2S)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 8908325
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46697427
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N,N-di(propan-2-yl)propanamide
CID 55430660
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The IUPAC name of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide (CID 27207822) is (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide is C[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
The InChIKey is MWPJWJRHHARHEB-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19ClF3N5O3/c1-12(18(29)25-14-2-4-15(5-3-14)28(30)31)26-6-8-27(9-7-26)17-16(20)10-13(11-24-17)19(21,22)23/h2-5,10-12H,6-9H2,1H3,(H,25,29)/t12-/m1/s1.
What are the key properties of (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide?
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide has a molecular weight of 457.84 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide is sourced from PubChem (CID 27207822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).