(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

C23H28F3N5O2 — CID 67030118

IUPAC(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)N(C1CCCCN1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H28F3N5O2/c1-15(32)31(21-4-2-3-11-28-21)19(12-16-5-8-18(9-6-16)23(24,25)26)22(33)30-14-17-7-10-20(27)29-13-17/h5-10,13,19,21,28H,2-4,11-12,14H2,1H3,(H2,27,29)(H,30,33)/t19-,21?/m0/s1
InChIKeyXGMSUJZUZBBLBK-ZQRQZVKFSA-N
MW463.50 g/mol
LogP2.86
Rot. Bonds7

About (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide

(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 67030118) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID67030118
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(=O)N(C1CCCCN1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(N)nc1
InChIInChI=1S/C23H28F3N5O2/c1-15(32)31(21-4-2-3-11-28-21)19(12-16-5-8-18(9-6-16)23(24,25)26)22(33)30-14-17-7-10-20(27)29-13-17/h5-10,13,19,21,28H,2-4,11-12,14H2,1H3,(H2,27,29)(H,30,33)/t19-,21?/m0/s1
InChIKeyXGMSUJZUZBBLBK-ZQRQZVKFSA-N
XLogP2.86
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide with MolForge

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Related Compounds

(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-(cyclohexylmethyl)-2-(diethylamino)-N,2-dimethylbutanediamide
CID 140547535
(3S)-N'-[(6-amino-3-pyridinyl)methyl]-3-[(4-fluorophenyl)methyl]-2-(methylamino)-2-propan-2-ylbutanediamide
CID 140547517
(2S)-N-[(2S)-1-[(6-amino-3-pyridinyl)methylamino]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-3-methyl-2-[methyl(propan-2-yl)amino]butanamide
CID 68530004
(2S)-2-amino-N-[(2R)-1-[(6-amino-3-pyridinyl)methylamino]-3,3-dicyclohexyl-1-oxopropan-2-yl]-3-methylpentanamide;bis(2,2,2-trifluoroacetic acid)
CID 172831069
N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-2-carboxamide
CID 119294903
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-[di(propan-2-yl)amino]propanoyl]amino]-3-(4-fluorophenyl)propanamide
CID 68529276
N-[(6-amino-3-pyridinyl)methyl]-2-[[(2S)-2-piperidin-1-ylpropanoyl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
CID 90942621
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(4-fluorophenyl)-2-[[2-[methyl(propan-2-yl)amino]-3-phenylpropanoyl]amino]propanamide
CID 68526218
N-[(6-amino-3-pyridinyl)methyl]-3-cyclohexyl-3-hydroxy-2-[[(2S)-2-[methyl(propan-2-yl)amino]propanoyl]amino]propanamide
CID 68529236
2-methyl-N-(2-methylpiperidin-3-yl)-3-[4-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 120575190
(2S)-N-[(6-amino-3-pyridinyl)methyl]-2-[2-[ethyl(methyl)amino]propanoylamino]-3-(4-fluorophenyl)propanamide
CID 68527497
(2S)-N-[(6-amino-3-pyridinyl)methyl]-3-(3,4-difluorophenyl)-2-[[(2R)-2-hydroxy-3-phenylpropyl]-(2,2,2-trifluoroacetyl)amino]propanamide
CID 87310103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide (CID 67030118) is (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is CC(=O)N(C1CCCCN1)[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)NCc1ccc(N)nc1.
What is the InChIKey of (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is XGMSUJZUZBBLBK-ZQRQZVKFSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-15(32)31(21-4-2-3-11-28-21)19(12-16-5-8-18(9-6-16)23(24,25)26)22(33)30-14-17-7-10-20(27)29-13-17/h5-10,13,19,21,28H,2-4,11-12,14H2,1H3,(H2,27,29)(H,30,33)/t19-,21?/m0/s1.
What are the key properties of (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 463.50 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[acetyl(piperidin-2-yl)amino]-N-[(6-amino-3-pyridinyl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 67030118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).