benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C26H25F3N4O5 — CID 131748990

IUPACbenzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H25F3N4O5/c1-25(36)12-22(33(15-25)24(35)37-14-17-5-3-2-4-6-17)23(34)30-13-19-11-21(32-16-31-19)18-7-9-20(10-8-18)38-26(27,28)29/h2-11,16,22,36H,12-15H2,1H3,(H,30,34)/t22-,25?/m0/s1
InChIKeyUILAWUJKJATYPU-XADRRFQNSA-N
MW530.50 g/mol
LogP3.82
Rot. Bonds7

About benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 131748990) has the molecular formula C26H25F3N4O5 and a molecular weight of 530.50 g/mol. Its IUPAC name is benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID131748990
Molecular FormulaC26H25F3N4O5
Molecular Weight530.50 g/mol
Exact Mass530.18
IUPAC Namebenzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C26H25F3N4O5/c1-25(36)12-22(33(15-25)24(35)37-14-17-5-3-2-4-6-17)23(34)30-13-19-11-21(32-16-31-19)18-7-9-20(10-8-18)38-26(27,28)29/h2-11,16,22,36H,12-15H2,1H3,(H,30,34)/t22-,25?/m0/s1
InChIKeyUILAWUJKJATYPU-XADRRFQNSA-N
XLogP3.82
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.50
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-hydroxy-4-methyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 123512365
benzyl N-[(2S)-4-fluoro-4-methyl-1-oxo-1-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylamino]hexan-2-yl]carbamate
CID 122462346
(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826654
acetylene;(2S)-1-(4-fluorophenyl)sulfinyl-N-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 144826653
2-(benzylamino)-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]acetamide
CID 122696109
tert-butyl 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 122262593
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
2-(4-methoxyphenyl)-N-[(6-phenylpyrimidin-4-yl)methyl]acetamide
CID 122261746
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]propanamide
CID 122262240
(2S)-1-(4-fluorophenyl)sulfonyl-4,4-dimethyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019992
1-acetyl-N-[(6-phenylpyrimidin-4-yl)methyl]piperidine-4-carboxamide
CID 122261947
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 131748990) is benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC1(O)C[C@@H](C(=O)NCc2cc(-c3ccc(OC(F)(F)F)cc3)ncn2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is UILAWUJKJATYPU-XADRRFQNSA-N. The full InChI is InChI=1S/C26H25F3N4O5/c1-25(36)12-22(33(15-25)24(35)37-14-17-5-3-2-4-6-17)23(34)30-13-19-11-21(32-16-31-19)18-7-9-20(10-8-18)38-26(27,28)29/h2-11,16,22,36H,12-15H2,1H3,(H,30,34)/t22-,25?/m0/s1.
What are the key properties of benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 530.50 g/mol, XLogP of 3.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-hydroxy-4-methyl-2-[[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 131748990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).