(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one

C73H84ClF2N5O4 — CID 91293045

IUPAC(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one
SMILESC=C(C)[C@H](Cc1ccc(-c2ccccc2C)nc1)NC.CN[C@@H](Cc1ccc(-c2cc(C(C)C)ccc2OC)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2F)cc1)C(C)=O
InChIInChI=1S/C21H27NO2.C18H22N2.C17H17ClFNO.C17H18FNO/c1-14(2)18-10-11-21(24-5)19(13-18)17-8-6-16(7-9-17)12-20(22-4)15(3)23;1-13(2)18(19-4)11-15-9-10-17(20-12-15)16-8-6-5-7-14(16)3;1-11(21)17(20-2)9-12-3-5-13(6-4-12)14-7-8-16(19)15(18)10-14;1-12(20)17(19-2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h6-11,13-14,20,22H,12H2,1-5H3;5-10,12,18-19H,1,11H2,2-4H3;3-8,10,17,20H,9H2,1-2H3;3-10,17,19H,11H2,1-2H3/t20-;18-;2*17-/m0000/s1
InChIKeyJUQSPBQZDLPJJW-FWTIFSHPSA-N
MW1168.95 g/mol
LogP15.05
Rot. Bonds22

About (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one

(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one (PubChem CID 91293045) has the molecular formula C73H84ClF2N5O4 and a molecular weight of 1168.95 g/mol. Its IUPAC name is (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one
PubChem CID91293045
Molecular FormulaC73H84ClF2N5O4
Molecular Weight1168.95 g/mol
Exact Mass1167.62
IUPAC Name(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one
SMILESC=C(C)[C@H](Cc1ccc(-c2ccccc2C)nc1)NC.CN[C@@H](Cc1ccc(-c2cc(C(C)C)ccc2OC)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2F)cc1)C(C)=O
InChIInChI=1S/C21H27NO2.C18H22N2.C17H17ClFNO.C17H18FNO/c1-14(2)18-10-11-21(24-5)19(13-18)17-8-6-16(7-9-17)12-20(22-4)15(3)23;1-13(2)18(19-4)11-15-9-10-17(20-12-15)16-8-6-5-7-14(16)3;1-11(21)17(20-2)9-12-3-5-13(6-4-12)14-7-8-16(19)15(18)10-14;1-12(20)17(19-2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h6-11,13-14,20,22H,12H2,1-5H3;5-10,12,18-19H,1,11H2,2-4H3;3-8,10,17,20H,9H2,1-2H3;3-10,17,19H,11H2,1-2H3/t20-;18-;2*17-/m0000/s1
InChIKeyJUQSPBQZDLPJJW-FWTIFSHPSA-N
XLogP15.05
TPSA121.45 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.95
LogP ≤ 515.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one with MolForge

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Related Compounds

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CID 68354329
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(2R)-2-[[(3S)-3-(5-chloro-2-methoxyphenyl)-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]amino]-2-(4-fluorophenyl)-N-methylacetamide
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2-Amino-1-[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-2-methylpropan-1-one
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(2S)-2-[[(3S)-3-(4-chlorophenyl)-3-(4-methoxyphenyl)propanoyl]amino]-3-pyridin-2-yl-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one?
The IUPAC name of (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one (CID 91293045) is (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one.
What is the SMILES notation for (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one?
The canonical SMILES for (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one is C=C(C)[C@H](Cc1ccc(-c2ccccc2C)nc1)NC.CN[C@@H](Cc1ccc(-c2cc(C(C)C)ccc2OC)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(C)=O.CN[C@@H](Cc1ccc(-c2ccccc2F)cc1)C(C)=O.
What is the InChIKey of (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one?
The InChIKey is JUQSPBQZDLPJJW-FWTIFSHPSA-N. The full InChI is InChI=1S/C21H27NO2.C18H22N2.C17H17ClFNO.C17H18FNO/c1-14(2)18-10-11-21(24-5)19(13-18)17-8-6-16(7-9-17)12-20(22-4)15(3)23;1-13(2)18(19-4)11-15-9-10-17(20-12-15)16-8-6-5-7-14(16)3;1-11(21)17(20-2)9-12-3-5-13(6-4-12)14-7-8-16(19)15(18)10-14;1-12(20)17(19-2)11-13-7-9-14(10-8-13)15-5-3-4-6-16(15)18/h6-11,13-14,20,22H,12H2,1-5H3;5-10,12,18-19H,1,11H2,2-4H3;3-8,10,17,20H,9H2,1-2H3;3-10,17,19H,11H2,1-2H3/t20-;18-;2*17-/m0000/s1.
What are the key properties of (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one?
(3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one has a molecular weight of 1168.95 g/mol, XLogP of 15.05, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(3-chloro-4-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(2S)-N,3-dimethyl-1-[6-(2-methylphenyl)-3-pyridinyl]but-3-en-2-amine;(3S)-4-[4-(2-fluorophenyl)phenyl]-3-(methylamino)butan-2-one;(3S)-4-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]-3-(methylamino)butan-2-one is sourced from PubChem (CID 91293045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).