(3S)-4-[6-(2-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 — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-4-[6-(2-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-4-[6-(2-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)-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 158409328) has the molecular formula C67H68ClF9N8O6 and a molecular weight of 1287.77 g/mol. Its IUPAC name is (3S)-4-[6-(2-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)-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	158409328
Molecular Formula	C67H68ClF9N8O6
Molecular Weight	1287.77 g/mol
Exact Mass	1286.48
IUPAC Name	(3S)-4-[6-(2-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(-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.C16H17ClN2O/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)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;3-8,10,16,18H,9H2,1-2H3/t16-;15-;2*16-/m0000/s1
InChIKey	GZCGYKGDSQQDQF-YNOIJOCFSA-N
XLogP	13.34
TPSA	186.42 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1287.77
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Analyze (3S)-4-[6-(2-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(2-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)-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 158409328) is (3S)-4-[6-(2-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)-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)-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(-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)-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 GZCGYKGDSQQDQF-YNOIJOCFSA-N. The full InChI is InChI=1S/2C17H17F3N2O2.C17H17F3N2O.C16H17ClN2O/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)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;3-8,10,16,18H,9H2,1-2H3/t16-;15-;2*16-/m0000/s1.

What are the key properties of (3S)-4-[6-(2-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?

Where does this data come from?

All data for (3S)-4-[6-(2-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 158409328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).