tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

C33H37F3N4O6S — CID 146388109

IUPACtert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(C2CCOC[C@H](c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C33H37F3N4O6S/c1-32(2,3)46-31(42)40-18-23-15-26(47(4,43)44)11-12-27(23)28(40)30(41)39-25-16-37-29(38-17-25)21-5-6-22(19-45-14-13-21)20-7-9-24(10-8-20)33(34,35)36/h7-12,15-17,21-22,28H,5-6,13-14,18-19H2,1-4H3,(H,39,41)/t21?,22-,28-/m1/s1
InChIKeyODTHCGPGZJEMTR-TZFJXLEPSA-N
MW674.74 g/mol
LogP6.40
Rot. Bonds5

About tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate

tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (PubChem CID 146388109) has the molecular formula C33H37F3N4O6S and a molecular weight of 674.74 g/mol. Its IUPAC name is tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
PubChem CID146388109
Molecular FormulaC33H37F3N4O6S
Molecular Weight674.74 g/mol
Exact Mass674.24
IUPAC Nametert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(C2CCOC[C@H](c3ccc(C(F)(F)F)cc3)CC2)nc1
InChIInChI=1S/C33H37F3N4O6S/c1-32(2,3)46-31(42)40-18-23-15-26(47(4,43)44)11-12-27(23)28(40)30(41)39-25-16-37-29(38-17-25)21-5-6-22(19-45-14-13-21)20-7-9-24(10-8-20)33(34,35)36/h7-12,15-17,21-22,28H,5-6,13-14,18-19H2,1-4H3,(H,39,41)/t21?,22-,28-/m1/s1
InChIKeyODTHCGPGZJEMTR-TZFJXLEPSA-N
XLogP6.40
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.74
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[3-fluoro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205423
tert-butyl 1-[[3-fluoro-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamoyl]-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129224399
(1R)-2-acetyl-N-[2-[cyclopropyl-[[5-(trifluoromethyl)-2-pyridinyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146386055
(1R)-2-(2-cyanoacetyl)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146385986
5-methylsulfonyl-2-(oxetane-2-carbonyl)-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224457
2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224486
2-(1-fluorocyclopropanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224500
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-morpholin-4-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 149080706
2-acetyl-N-[4-[1,1,1,3,3,3-hexafluoro-2-(oxan-4-ylamino)propan-2-yl]phenyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
CID 146473604
2-(1-methoxycyclopentanecarbonyl)-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 129224488
2-acetyl-5-methylsulfonyl-N-[4-(1,1,1-trifluoro-2-pyrrolidin-1-ylpropan-2-yl)phenyl]-1,3-dihydroisoindole-1-carboxamide
CID 153079091
tert-butyl 1-cyano-5-methylsulfonyl-1,3-dihydroisoindole-2-carboxylate
CID 129205461

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate (CID 146388109) is tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(C2CCOC[C@H](c3ccc(C(F)(F)F)cc3)CC2)nc1.
What is the InChIKey of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is ODTHCGPGZJEMTR-TZFJXLEPSA-N. The full InChI is InChI=1S/C33H37F3N4O6S/c1-32(2,3)46-31(42)40-18-23-15-26(47(4,43)44)11-12-27(23)28(40)30(41)39-25-16-37-29(38-17-25)21-5-6-22(19-45-14-13-21)20-7-9-24(10-8-20)33(34,35)36/h7-12,15-17,21-22,28H,5-6,13-14,18-19H2,1-4H3,(H,39,41)/t21?,22-,28-/m1/s1.
What are the key properties of tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate?
tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 674.74 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-5-methylsulfonyl-1-[[2-[(7S)-7-[4-(trifluoromethyl)phenyl]oxocan-4-yl]pyrimidin-5-yl]carbamoyl]-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 146388109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).