(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C20H21F3N4O3 — CID 27172955

IUPAC(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-14(19(28)24-16-4-2-15(3-5-16)20(21,22)23)25-10-12-26(13-11-25)17-6-8-18(9-7-17)27(29)30/h2-9,14H,10-13H2,1H3,(H,24,28)/t14-/m1/s1
InChIKeyBRVCBGPWOHWNIG-CQSZACIVSA-N
MW422.41 g/mol
LogP3.76
Rot. Bonds5

About (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 27172955) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID27172955
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H21F3N4O3/c1-14(19(28)24-16-4-2-15(3-5-16)20(21,22)23)25-10-12-26(13-11-25)17-6-8-18(9-7-17)27(29)30/h2-9,14H,10-13H2,1H3,(H,24,28)/t14-/m1/s1
InChIKeyBRVCBGPWOHWNIG-CQSZACIVSA-N
XLogP3.76
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 3957951
(2S)-2-[4-[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]-1,4-diazepan-1-yl]-N-(4-nitrophenyl)propanamide
CID 26008277
(2R)-2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-N-(4-nitrophenyl)propanamide
CID 27207822
2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 3568177
(2R)-N-(4-nitrophenyl)-2-piperidin-1-ylpropanamide
CID 7431081
2-(4-hydroxypiperidin-1-yl)-N-(4-nitrophenyl)propanamide
CID 18284057
(2S)-N-(2-methylphenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 31629845
(2S)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-propylpropanamide
CID 40741789
(2S)-2-[4-(2-methylphenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8725348
2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 42931532
N-(cyclopropylcarbamoyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]propanamide
CID 55472130
2-[4-(1-hydroxyethyl)piperidin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 111114019

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 27172955) is (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BRVCBGPWOHWNIG-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-14(19(28)24-16-4-2-15(3-5-16)20(21,22)23)25-10-12-26(13-11-25)17-6-8-18(9-7-17)27(29)30/h2-9,14H,10-13H2,1H3,(H,24,28)/t14-/m1/s1.
What are the key properties of (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 422.41 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-nitrophenyl)piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 27172955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).