(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

C37H29F7N2O4 — CID 170587403

IUPAC(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C5CCC(F)(F)CC5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H29F7N2O4/c1-46-29-11-3-2-7-25(29)32(37(42,43)44)30(34(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-28(35(49)50)45-33(47)31-26(38)16-21(17-27(31)39)19-12-14-36(40,41)15-13-19/h2-11,16-17,19,28H,12-15,18H2,1H3,(H,45,47)(H,49,50)/t28-/m0/s1
InChIKeyVOTXKNOBNXEFON-NDEPHWFRSA-N
MW698.64 g/mol
LogP8.37
Rot. Bonds7

About (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid

(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (PubChem CID 170587403) has the molecular formula C37H29F7N2O4 and a molecular weight of 698.64 g/mol. Its IUPAC name is (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
PubChem CID170587403
Molecular FormulaC37H29F7N2O4
Molecular Weight698.64 g/mol
Exact Mass698.20
IUPAC Name(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid
SMILESCn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C5CCC(F)(F)CC5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21
InChIInChI=1S/C37H29F7N2O4/c1-46-29-11-3-2-7-25(29)32(37(42,43)44)30(34(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-28(35(49)50)45-33(47)31-26(38)16-21(17-27(31)39)19-12-14-36(40,41)15-13-19/h2-11,16-17,19,28H,12-15,18H2,1H3,(H,45,47)(H,49,50)/t28-/m0/s1
InChIKeyVOTXKNOBNXEFON-NDEPHWFRSA-N
XLogP8.37
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.64
LogP ≤ 58.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The IUPAC name of (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid (CID 170587403) is (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The canonical SMILES for (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is Cn1c(=O)c(-c2cccc3c(C[C@H](NC(=O)c4c(F)cc(C5CCC(F)(F)CC5)cc4F)C(=O)O)cccc23)c(C(F)(F)F)c2ccccc21.
What is the InChIKey of (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
The InChIKey is VOTXKNOBNXEFON-NDEPHWFRSA-N. The full InChI is InChI=1S/C37H29F7N2O4/c1-46-29-11-3-2-7-25(29)32(37(42,43)44)30(34(46)48)24-10-5-8-22-20(6-4-9-23(22)24)18-28(35(49)50)45-33(47)31-26(38)16-21(17-27(31)39)19-12-14-36(40,41)15-13-19/h2-11,16-17,19,28H,12-15,18H2,1H3,(H,45,47)(H,49,50)/t28-/m0/s1.
What are the key properties of (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid?
(2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid has a molecular weight of 698.64 g/mol, XLogP of 8.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4,4-difluorocyclohexyl)-2,6-difluorobenzoyl]amino]-3-[5-[1-methyl-2-oxo-4-(trifluoromethyl)quinolin-3-yl]naphthalen-1-yl]propanoic acid is sourced from PubChem (CID 170587403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).