(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one

(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one (PubChem CID 161234456) has the molecular formula C69H75ClF6N8O5 and a molecular weight of 1245.85 g/mol. Its IUPAC name is (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name	(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one
PubChem CID	161234456
Molecular Formula	C69H75ClF6N8O5
Molecular Weight	1245.85 g/mol
Exact Mass	1244.55
IUPAC Name	(3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one
SMILES	CN[C@@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(Cl)cc2C)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(OC)cc2C)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1)C(C)=O
InChI	InChI=1S/C18H22N2O2.C17H19ClN2O.2C17H17F3N2O/c1-12-9-15(22-4)6-7-16(12)17-8-5-14(11-20-17)10-18(19-3)13(2)21;1-11-8-14(18)5-6-15(11)16-7-4-13(10-20-16)9-17(19-3)12(2)21;1-11(23)16(21-2)9-12-3-8-15(22-10-12)13-4-6-14(7-5-13)17(18,19)20;1-11(23)16(21-2)8-12-6-7-15(22-10-12)13-4-3-5-14(9-13)17(18,19)20/h5-9,11,18-19H,10H2,1-4H3;4-8,10,17,19H,9H2,1-3H3;3-8,10,16,21H,9H2,1-2H3;3-7,9-10,16,21H,8H2,1-2H3/t18-;17-;2*16-/m0000/s1
InChIKey	UZEMOLSRYYVTOZ-ZGHNFYIBSA-N
XLogP	13.19
TPSA	177.19 Å²
H-Bond Donors	4
H-Bond Acceptors	13
Rotatable Bonds	21
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.85
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Analyze (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one with MolForge

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Frequently Asked Questions

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

The IUPAC name of (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one (CID 161234456) is (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one.

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

The canonical SMILES for (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one is CN[C@@H](Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(Cl)cc2C)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(OC)cc2C)nc1)C(C)=O.CN[C@@H](Cc1ccc(-c2cccc(C(F)(F)F)c2)nc1)C(C)=O.

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

The InChIKey is UZEMOLSRYYVTOZ-ZGHNFYIBSA-N. The full InChI is InChI=1S/C18H22N2O2.C17H19ClN2O.2C17H17F3N2O/c1-12-9-15(22-4)6-7-16(12)17-8-5-14(11-20-17)10-18(19-3)13(2)21;1-11-8-14(18)5-6-15(11)16-7-4-13(10-20-16)9-17(19-3)12(2)21;1-11(23)16(21-2)9-12-3-8-15(22-10-12)13-4-6-14(7-5-13)17(18,19)20;1-11(23)16(21-2)8-12-6-7-15(22-10-12)13-4-3-5-14(9-13)17(18,19)20/h5-9,11,18-19H,10H2,1-4H3;4-8,10,17,19H,9H2,1-3H3;3-8,10,16,21H,9H2,1-2H3;3-7,9-10,16,21H,8H2,1-2H3/t18-;17-;2*16-/m0000/s1.

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

Where does this data come from?

All data for (3S)-4-[6-(4-chloro-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-4-[6-(4-methoxy-2-methylphenyl)-3-pyridinyl]-3-(methylamino)butan-2-one;(3S)-3-(methylamino)-4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one;(3S)-3-(methylamino)-4-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]butan-2-one is sourced from PubChem (CID 161234456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).