(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

C27H27F3N4O2 — CID 124637563

IUPAC(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNCc1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)23-9-2-1-8-22(23)25(32-20-7-5-6-18(16-20)17-31)26(36)33-19-11-13-21(14-12-19)34-15-4-3-10-24(34)35/h1-2,5-9,11-14,16,25,32H,3-4,10,15,17,31H2,(H,33,36)/t25-/m0/s1
InChIKeyKWIRDWAPTCSHRS-VWLOTQADSA-N
MW496.53 g/mol
LogP5.47
Rot. Bonds7

About (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide

(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 124637563) has the molecular formula C27H27F3N4O2 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID124637563
Molecular FormulaC27H27F3N4O2
Molecular Weight496.53 g/mol
Exact Mass496.21
IUPAC Name(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
SMILESNCc1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H27F3N4O2/c28-27(29,30)23-9-2-1-8-22(23)25(32-20-7-5-6-18(16-20)17-31)26(36)33-19-11-13-21(14-12-19)34-15-4-3-10-24(34)35/h1-2,5-9,11-14,16,25,32H,3-4,10,15,17,31H2,(H,33,36)/t25-/m0/s1
InChIKeyKWIRDWAPTCSHRS-VWLOTQADSA-N
XLogP5.47
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.53
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(2-fluorophenyl)-2-oxo-2-[4-(2-oxopiperidin-1-yl)anilino]ethyl]amino]benzamide
CID 69337383
2-[3-(aminomethyl)phenoxy]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337127
2-[3-(aminomethyl)anilino]-N-[4-ethyl-3-(2-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 69337781
2-[3-(aminomethyl)anilino]-N-[3-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-(3-fluorophenyl)acetamide
CID 69337278
2-[3-(aminomethyl)anilino]-N-methyl-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 69337429
2-[3-(aminomethyl)anilino]-2-(2-fluorophenyl)-N-[4-[(2E)-2-hydroxyiminopiperidin-1-yl]-3-methylphenyl]acetamide
CID 10310922
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8716542
1-(N-[3-(aminomethyl)phenyl]-4-fluoroanilino)-3-[4-(2-oxopiperidin-1-yl)phenyl]urea
CID 10388923
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2,2-dimethyl-5-oxopyrrolidin-1-yl)phenyl]-2-phenylacetamide
CID 69337184
(2R)-2-[4-(2-oxopyrrolidin-1-yl)anilino]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 8967599
3-[3-(aminomethyl)phenyl]-N-[3-chloro-4-(2-oxopiperidin-1-yl)phenyl]-2-(2-fluorophenyl)propanamide;hydrochloride
CID 174467806
4-(2-oxopyrrolidin-1-yl)-N-[2-(trifluoromethyl)phenyl]benzamide
CID 93174619

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide (CID 124637563) is (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is NCc1cccc(N[C@H](C(=O)Nc2ccc(N3CCCCC3=O)cc2)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KWIRDWAPTCSHRS-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27F3N4O2/c28-27(29,30)23-9-2-1-8-22(23)25(32-20-7-5-6-18(16-20)17-31)26(36)33-19-11-13-21(14-12-19)34-15-4-3-10-24(34)35/h1-2,5-9,11-14,16,25,32H,3-4,10,15,17,31H2,(H,33,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide?
(2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 496.53 g/mol, XLogP of 5.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(aminomethyl)anilino]-N-[4-(2-oxopiperidin-1-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 124637563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).