3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C27H34ClF4N5O4 — CID 90415606

IUPAC3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@H](C)OC(C)(C)C)n1)C1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF4N5O4/c1-15(17-8-10-36(11-9-17)18-6-7-19(28)22(12-18)41-27(30,31)32)34-24-33-13-20(29)23(35-24)37-21(14-39-25(37)38)16(2)40-26(3,4)5/h6-7,12-13,15-17,21H,8-11,14H2,1-5H3,(H,33,34,35)/t15-,16-,21?/m0/s1
InChIKeyGLXDZSYWZWOSRL-MBFMUOJQSA-N
MW604.05 g/mol
LogP6.41
Rot. Bonds8

About 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 90415606) has the molecular formula C27H34ClF4N5O4 and a molecular weight of 604.05 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID90415606
Molecular FormulaC27H34ClF4N5O4
Molecular Weight604.05 g/mol
Exact Mass603.22
IUPAC Name3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@H](C)OC(C)(C)C)n1)C1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C27H34ClF4N5O4/c1-15(17-8-10-36(11-9-17)18-6-7-19(28)22(12-18)41-27(30,31)32)34-24-33-13-20(29)23(35-24)37-21(14-39-25(37)38)16(2)40-26(3,4)5/h6-7,12-13,15-17,21H,8-11,14H2,1-5H3,(H,33,34,35)/t15-,16-,21?/m0/s1
InChIKeyGLXDZSYWZWOSRL-MBFMUOJQSA-N
XLogP6.41
TPSA89.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.05
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 90415606) is 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OCC2[C@H](C)OC(C)(C)C)n1)C1CCN(c2ccc(Cl)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is GLXDZSYWZWOSRL-MBFMUOJQSA-N. The full InChI is InChI=1S/C27H34ClF4N5O4/c1-15(17-8-10-36(11-9-17)18-6-7-19(28)22(12-18)41-27(30,31)32)34-24-33-13-20(29)23(35-24)37-21(14-39-25(37)38)16(2)40-26(3,4)5/h6-7,12-13,15-17,21H,8-11,14H2,1-5H3,(H,33,34,35)/t15-,16-,21?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 604.05 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[1-[4-chloro-3-(trifluoromethoxy)phenyl]piperidin-4-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4-[(1S)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90415606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).