(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

C22H31F3N4O2 — CID 30737410

IUPAC(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-17(21(31)26-19-8-6-18(7-9-19)22(23,24)25)28-14-12-27(13-15-28)16-20(30)29-10-4-2-3-5-11-29/h6-9,17H,2-5,10-16H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyRGKARYUTAZKKRU-KRWDZBQOSA-N
MW440.51 g/mol
LogP3.05
Rot. Bonds5

About (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 30737410) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID30737410
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC Name(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESC[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C22H31F3N4O2/c1-17(21(31)26-19-8-6-18(7-9-19)22(23,24)25)28-14-12-27(13-15-28)16-20(30)29-10-4-2-3-5-11-29/h6-9,17H,2-5,10-16H2,1H3,(H,26,31)/t17-/m0/s1
InChIKeyRGKARYUTAZKKRU-KRWDZBQOSA-N
XLogP3.05
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-fluorophenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 8774340
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-phenylpropanamide
CID 30738137
(2S)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)propanamide
CID 8774334
N-(3,4-difluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 42926177
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30737955
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 30737865
(2S)-N-(3-fluorophenyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30737874
(2R)-N-(5-chloro-2-pyridinyl)-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30721120
(2R)-2-[4-[[(2S)-oxolan-2-yl]methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 9466788
N-(4-methoxyphenyl)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propanamide
CID 46632227
N-(2-acetylphenyl)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]propanamide
CID 78818972
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-chloro-4-fluorophenyl)propanamide
CID 30723498

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 30737410) is (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is C[C@@H](C(=O)Nc1ccc(C(F)(F)F)cc1)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is RGKARYUTAZKKRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-17(21(31)26-19-8-6-18(7-9-19)22(23,24)25)28-14-12-27(13-15-28)16-20(30)29-10-4-2-3-5-11-29/h6-9,17H,2-5,10-16H2,1H3,(H,26,31)/t17-/m0/s1.
What are the key properties of (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 440.51 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 30737410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).