(3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one

C83H85Cl2F9N10O7 — CID 158677476

About (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one

(3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one (PubChem CID 158677476) has the molecular formula C83H85Cl2F9N10O7 and a molecular weight of 1576.54 g/mol. Its IUPAC name is (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one.

Molecular Properties

• Compound Name: (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one
• PubChem CID: 158677476
• Molecular Formula: C83H85Cl2F9N10O7
• Molecular Weight: 1576.54 g/mol
• Exact Mass: 1574.58
• IUPAC Name: (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one
• SMILES: CN[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2cccc(Cl)c2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2Cl)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2OC(F)(F)F)nc1)C(C)=O
• InChI: InChI=1S/2C17H17F3N2O2.C17H17F3N2O.2C16H17ClN2O/c1-11(23)16(21-2)9-12-3-8-15(22-10-12)13-4-6-14(7-5-13)24-17(18,19)20;1-11(23)15(21-2)9-12-7-8-14(22-10-12)13-5-3-4-6-16(13)24-17(18,19)20;1-11(23)16(21-2)9-12-7-8-15(22-10-12)13-5-3-4-6-14(13)17(18,19)20;1-11(20)16(18-2)8-12-6-7-15(19-10-12)13-4-3-5-14(17)9-13;1-11(20)16(18-2)9-12-7-8-15(19-10-12)13-5-3-4-6-14(13)17/h3-8,10,16,21H,9H2,1-2H3;3-8,10,15,21H,9H2,1-2H3;3-8,10,16,21H,9H2,1-2H3;3-7,9-10,16,18H,8H2,1-2H3;3-8,10,16,18H,9H2,1-2H3/t16-;15-;3*16-/m00000/s1
• InChIKey: IERXDWHPYJUPRS-IIXOYKQRSA-N
• XLogP: 16.46
• TPSA: 228.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 27
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1576.54
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one?

The IUPAC name of (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one (CID 158677476) is (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one.

What is the SMILES notation for (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one?

The canonical SMILES for (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one is CN[C@@H](Cc1ccc(-c2ccc(OC(F)(F)F)cc2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2cccc(Cl)c2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2C(F)(F)F)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2Cl)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2OC(F)(F)F)nc1)C(C)=O.

What is the InChIKey of (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one?

The InChIKey is IERXDWHPYJUPRS-IIXOYKQRSA-N. The full InChI is InChI=1S/2C17H17F3N2O2.C17H17F3N2O.2C16H17ClN2O/c1-11(23)16(21-2)9-12-3-8-15(22-10-12)13-4-6-14(7-5-13)24-17(18,19)20;1-11(23)15(21-2)9-12-7-8-14(22-10-12)13-5-3-4-6-16(13)24-17(18,19)20;1-11(23)16(21-2)9-12-7-8-15(22-10-12)13-5-3-4-6-14(13)17(18,19)20;1-11(20)16(18-2)8-12-6-7-15(19-10-12)13-4-3-5-14(17)9-13;1-11(20)16(18-2)9-12-7-8-15(19-10-12)13-5-3-4-6-14(13)17/h3-8,10,16,21H,9H2,1-2H3;3-8,10,15,21H,9H2,1-2H3;3-8,10,16,21H,9H2,1-2H3;3-7,9-10,16,18H,8H2,1-2H3;3-8,10,16,18H,9H2,1-2H3/t16-;15-;3*16-/m00000/s1.

What are the key properties of (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one?

(3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one has a molecular weight of 1576.54 g/mol, XLogP of 16.46, 27 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[6-(2-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(3-chlorophenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one is sourced from PubChem (CID 158677476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).