(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

C17H21ClF4N4O2 — CID 37387030

IUPAC(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H21ClF4N4O2/c1-11(15(27)24-16(28)23-10-17(20,21)22)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3,(H2,23,24,27,28)/t11-/m0/s1
InChIKeyWPDOJBQHPRMNLA-NSHDSACASA-N
MW424.83 g/mol
LogP2.37
Rot. Bonds5

About (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide

(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (PubChem CID 37387030) has the molecular formula C17H21ClF4N4O2 and a molecular weight of 424.83 g/mol. Its IUPAC name is (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
PubChem CID37387030
Molecular FormulaC17H21ClF4N4O2
Molecular Weight424.83 g/mol
Exact Mass424.13
IUPAC Name(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
SMILESC[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1
InChIInChI=1S/C17H21ClF4N4O2/c1-11(15(27)24-16(28)23-10-17(20,21)22)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3,(H2,23,24,27,28)/t11-/m0/s1
InChIKeyWPDOJBQHPRMNLA-NSHDSACASA-N
XLogP2.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.83
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide
CID 46444601
2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)acetamide
CID 46444650
N-(4-acetylphenyl)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propanamide
CID 46444643
N-tert-butyl-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 51199670
(2S)-N-(2-chloro-4-fluorophenyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436296
2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methylpropylcarbamoyl)propanamide
CID 46699792
(2R)-2-amino-1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one;dihydrochloride
CID 119853350
(2R)-N-(cyclohexylcarbamoyl)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 9436374
2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 78808512
(2R)-N-(2-chloro-4-fluorophenyl)-2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]propanamide
CID 9258269
(2S)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9389745
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The IUPAC name of (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide (CID 37387030) is (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide.
What is the SMILES notation for (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The canonical SMILES for (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is C[C@@H](C(=O)NC(=O)NCC(F)(F)F)N1CCN(Cc2ccc(F)cc2Cl)CC1.
What is the InChIKey of (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
The InChIKey is WPDOJBQHPRMNLA-NSHDSACASA-N. The full InChI is InChI=1S/C17H21ClF4N4O2/c1-11(15(27)24-16(28)23-10-17(20,21)22)26-6-4-25(5-7-26)9-12-2-3-13(19)8-14(12)18/h2-3,8,11H,4-7,9-10H2,1H3,(H2,23,24,27,28)/t11-/m0/s1.
What are the key properties of (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide?
(2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide has a molecular weight of 424.83 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethylcarbamoyl)propanamide is sourced from PubChem (CID 37387030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).