5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

C30H35F4N3O5 — CID 134384730

IUPAC5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F4N3O5/c1-18-16-36(9-10-37(18)22-5-6-26(31)25(14-22)27(38)39)23-7-8-29(42-17-23,20-3-4-20)28(40)35-15-19-11-21(30(32,33)34)13-24(12-19)41-2/h5-6,11-14,18,20,23H,3-4,7-10,15-17H2,1-2H3,(H,35,40)(H,38,39)/t18?,23?,29-/m0/s1
InChIKeySTDSIUSQBQJLCN-JTUZDAJASA-N
MW593.62 g/mol
LogP4.71
Rot. Bonds8

About 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid

5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (PubChem CID 134384730) has the molecular formula C30H35F4N3O5 and a molecular weight of 593.62 g/mol. Its IUPAC name is 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
PubChem CID134384730
Molecular FormulaC30H35F4N3O5
Molecular Weight593.62 g/mol
Exact Mass593.25
IUPAC Name5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid
SMILESCOc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)cc(C(F)(F)F)c1
InChIInChI=1S/C30H35F4N3O5/c1-18-16-36(9-10-37(18)22-5-6-26(31)25(14-22)27(38)39)23-7-8-29(42-17-23,20-3-4-20)28(40)35-15-19-11-21(30(32,33)34)13-24(12-19)41-2/h5-6,11-14,18,20,23H,3-4,7-10,15-17H2,1-2H3,(H,35,40)(H,38,39)/t18?,23?,29-/m0/s1
InChIKeySTDSIUSQBQJLCN-JTUZDAJASA-N
XLogP4.71
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.62
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid (CID 134384730) is 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is COc1cc(CNC(=O)[C@@]2(C3CC3)CCC(N3CCN(c4ccc(F)c(C(=O)O)c4)C(C)C3)CO2)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
The InChIKey is STDSIUSQBQJLCN-JTUZDAJASA-N. The full InChI is InChI=1S/C30H35F4N3O5/c1-18-16-36(9-10-37(18)22-5-6-26(31)25(14-22)27(38)39)23-7-8-29(42-17-23,20-3-4-20)28(40)35-15-19-11-21(30(32,33)34)13-24(12-19)41-2/h5-6,11-14,18,20,23H,3-4,7-10,15-17H2,1-2H3,(H,35,40)(H,38,39)/t18?,23?,29-/m0/s1.
What are the key properties of 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid?
5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid has a molecular weight of 593.62 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 134384730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).