3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid

C24H29F4N5O5S — CID 139556885

IUPAC3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)N(C)CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C24H29F4N5O5S/c1-14(2)18-13-32(15-5-6-17(25)19(11-15)39(4,37)38)9-10-33(18)23-29-12-16(21(30-23)24(26,27)28)22(36)31(3)8-7-20(34)35/h5-6,11-12,14,18H,7-10,13H2,1-4H3,(H,34,35)/t18-/m0/s1
InChIKeyICCVGCKQTOSRHF-SFHVURJKSA-N
MW575.59 g/mol
LogP2.94
Rot. Bonds8

About 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid

3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid (PubChem CID 139556885) has the molecular formula C24H29F4N5O5S and a molecular weight of 575.59 g/mol. Its IUPAC name is 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
PubChem CID139556885
Molecular FormulaC24H29F4N5O5S
Molecular Weight575.59 g/mol
Exact Mass575.18
IUPAC Name3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid
SMILESCC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)N(C)CCC(=O)O)c(C(F)(F)F)n1
InChIInChI=1S/C24H29F4N5O5S/c1-14(2)18-13-32(15-5-6-17(25)19(11-15)39(4,37)38)9-10-33(18)23-29-12-16(21(30-23)24(26,27)28)22(36)31(3)8-7-20(34)35/h5-6,11-12,14,18H,7-10,13H2,1-4H3,(H,34,35)/t18-/m0/s1
InChIKeyICCVGCKQTOSRHF-SFHVURJKSA-N
XLogP2.94
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.59
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid (CID 139556885) is 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid is CC(C)[C@@H]1CN(c2ccc(F)c(S(C)(=O)=O)c2)CCN1c1ncc(C(=O)N(C)CCC(=O)O)c(C(F)(F)F)n1.
What is the InChIKey of 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid?
The InChIKey is ICCVGCKQTOSRHF-SFHVURJKSA-N. The full InChI is InChI=1S/C24H29F4N5O5S/c1-14(2)18-13-32(15-5-6-17(25)19(11-15)39(4,37)38)9-10-33(18)23-29-12-16(21(30-23)24(26,27)28)22(36)31(3)8-7-20(34)35/h5-6,11-12,14,18H,7-10,13H2,1-4H3,(H,34,35)/t18-/m0/s1.
What are the key properties of 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid?
3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid has a molecular weight of 575.59 g/mol, XLogP of 2.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2R)-4-(4-fluoro-3-methylsulfonylphenyl)-2-propan-2-ylpiperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 139556885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).