1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one

C31H34ClF6N9O2 — CID 59614341

IUPAC1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C31H34ClF6N9O2/c1-2-21-12-22(17-46(21)26-25(32)15-42-28(43-26)44-6-3-24(48)4-7-44)47(27-40-13-23(14-41-27)45-8-5-39-29(45)49)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,48H,2-8,12,16-17H2,1H3,(H,39,49)/t21-,22+/m1/s1
InChIKeyVVIQLBXAXAYYSL-YADHBBJMSA-N
MW714.12 g/mol
LogP5.51
Rot. Bonds8

About 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one

1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one (PubChem CID 59614341) has the molecular formula C31H34ClF6N9O2 and a molecular weight of 714.12 g/mol. Its IUPAC name is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one.

Molecular Properties

Compound Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one
PubChem CID59614341
Molecular FormulaC31H34ClF6N9O2
Molecular Weight714.12 g/mol
Exact Mass713.24
IUPAC Name1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl
InChIInChI=1S/C31H34ClF6N9O2/c1-2-21-12-22(17-46(21)26-25(32)15-42-28(43-26)44-6-3-24(48)4-7-44)47(27-40-13-23(14-41-27)45-8-5-39-29(45)49)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,48H,2-8,12,16-17H2,1H3,(H,39,49)/t21-,22+/m1/s1
InChIKeyVVIQLBXAXAYYSL-YADHBBJMSA-N
XLogP5.51
TPSA113.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.12
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one?
The IUPAC name of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one (CID 59614341) is 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one.
What is the SMILES notation for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one?
The canonical SMILES for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)CN1c1nc(N2CCC(O)CC2)ncc1Cl.
What is the InChIKey of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one?
The InChIKey is VVIQLBXAXAYYSL-YADHBBJMSA-N. The full InChI is InChI=1S/C31H34ClF6N9O2/c1-2-21-12-22(17-46(21)26-25(32)15-42-28(43-26)44-6-3-24(48)4-7-44)47(27-40-13-23(14-41-27)45-8-5-39-29(45)49)16-18-9-19(30(33,34)35)11-20(10-18)31(36,37)38/h9-11,13-15,21-22,24,48H,2-8,12,16-17H2,1H3,(H,39,49)/t21-,22+/m1/s1.
What are the key properties of 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one?
1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one has a molecular weight of 714.12 g/mol, XLogP of 5.51, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(3S,5R)-1-[5-chloro-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-ethylpyrrolidin-3-yl]amino]pyrimidin-5-yl]imidazolidin-2-one is sourced from PubChem (CID 59614341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).