(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide

C28H32F2N2O3 — CID 144871104

IUPAC(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H](C)C(=O)Nc2cncc(F)c2OC[C@H](C)OC(C)C)cc1
InChIInChI=1S/C28H32F2N2O3/c1-17(2)35-19(4)16-34-27-24(30)14-31-15-25(27)32-28(33)20(5)26(21-8-6-18(3)7-9-21)22-10-12-23(29)13-11-22/h6-15,17,19-20,26H,16H2,1-5H3,(H,32,33)/t19-,20-,26?/m0/s1
InChIKeyKETQIPMELNNZLQ-JRPFNRNASA-N
MW482.57 g/mol
LogP6.27
Rot. Bonds10

About (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide

(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide (PubChem CID 144871104) has the molecular formula C28H32F2N2O3 and a molecular weight of 482.57 g/mol. Its IUPAC name is (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide
PubChem CID144871104
Molecular FormulaC28H32F2N2O3
Molecular Weight482.57 g/mol
Exact Mass482.24
IUPAC Name(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide
SMILESCc1ccc(C(c2ccc(F)cc2)[C@H](C)C(=O)Nc2cncc(F)c2OC[C@H](C)OC(C)C)cc1
InChIInChI=1S/C28H32F2N2O3/c1-17(2)35-19(4)16-34-27-24(30)14-31-15-25(27)32-28(33)20(5)26(21-8-6-18(3)7-9-21)22-10-12-23(29)13-11-22/h6-15,17,19-20,26H,16H2,1-5H3,(H,32,33)/t19-,20-,26?/m0/s1
InChIKeyKETQIPMELNNZLQ-JRPFNRNASA-N
XLogP6.27
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide?
The IUPAC name of (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide (CID 144871104) is (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide.
What is the SMILES notation for (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide?
The canonical SMILES for (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide is Cc1ccc(C(c2ccc(F)cc2)[C@H](C)C(=O)Nc2cncc(F)c2OC[C@H](C)OC(C)C)cc1.
What is the InChIKey of (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide?
The InChIKey is KETQIPMELNNZLQ-JRPFNRNASA-N. The full InChI is InChI=1S/C28H32F2N2O3/c1-17(2)35-19(4)16-34-27-24(30)14-31-15-25(27)32-28(33)20(5)26(21-8-6-18(3)7-9-21)22-10-12-23(29)13-11-22/h6-15,17,19-20,26H,16H2,1-5H3,(H,32,33)/t19-,20-,26?/m0/s1.
What are the key properties of (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide?
(2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide has a molecular weight of 482.57 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-fluorophenyl)-N-[5-fluoro-4-[(2S)-2-propan-2-yloxypropoxy]-3-pyridinyl]-2-methyl-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 144871104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).