(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide

C19H28F3N4O2+ — CID 9459944

IUPAC(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-13(16(27)23-17(28)24-18(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11H2,1-4H3,(H2,23,24,27,28)/p+1/t13-/m0/s1
InChIKeyCWRDTDVCCZOPCX-ZDUSSCGKSA-O
MW401.45 g/mol
LogP1.42
Rot. Bonds3

About (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide

(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide (PubChem CID 9459944) has the molecular formula C19H28F3N4O2+ and a molecular weight of 401.45 g/mol. Its IUPAC name is (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
PubChem CID9459944
Molecular FormulaC19H28F3N4O2+
Molecular Weight401.45 g/mol
Exact Mass401.22
IUPAC Name(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H27F3N4O2/c1-13(16(27)23-17(28)24-18(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11H2,1-4H3,(H2,23,24,27,28)/p+1/t13-/m0/s1
InChIKeyCWRDTDVCCZOPCX-ZDUSSCGKSA-O
XLogP1.42
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 2088202
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide
CID 9459828
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9249446
N-(cyclopropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18124258
N-[(2S)-butan-2-yl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8548223
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46529469
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18171113
(2S)-N-(cyclopentylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459953
N-(2-methylpropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 8547713
(2R)-N-(tert-butylcarbamoyl)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 9430469

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide (CID 9459944) is (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC(=O)NC(C)(C)C)[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
The InChIKey is CWRDTDVCCZOPCX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C19H27F3N4O2/c1-13(16(27)23-17(28)24-18(2,3)4)25-8-10-26(11-9-25)15-7-5-6-14(12-15)19(20,21)22/h5-7,12-13H,8-11H2,1-4H3,(H2,23,24,27,28)/p+1/t13-/m0/s1.
What are the key properties of (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide?
(2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide has a molecular weight of 401.45 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(tert-butylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 9459944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).