phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate

C30H27F3N4O5S — CID 59379904

IUPACphenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C30H27F3N4O5S/c1-20-18-41-16-15-37(20)27-17-23(19-43(39,40)26-10-6-5-9-25(26)30(31,32)33)34-28(36-27)21-11-13-22(14-12-21)35-29(38)42-24-7-3-2-4-8-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,35,38)/t20-/m0/s1
InChIKeyHPAPGGBCCXJSCX-FQEVSTJZSA-N
MW612.63 g/mol
LogP5.97
Rot. Bonds7

About phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate

phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate (PubChem CID 59379904) has the molecular formula C30H27F3N4O5S and a molecular weight of 612.63 g/mol. Its IUPAC name is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
PubChem CID59379904
Molecular FormulaC30H27F3N4O5S
Molecular Weight612.63 g/mol
Exact Mass612.17
IUPAC Namephenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
InChIInChI=1S/C30H27F3N4O5S/c1-20-18-41-16-15-37(20)27-17-23(19-43(39,40)26-10-6-5-9-25(26)30(31,32)33)34-28(36-27)21-11-13-22(14-12-21)35-29(38)42-24-7-3-2-4-8-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,35,38)/t20-/m0/s1
InChIKeyHPAPGGBCCXJSCX-FQEVSTJZSA-N
XLogP5.97
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-cyclopropyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462632
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[2-(trifluoromethyl)phenyl]sulfonylpropan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380094
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
phenyl N-[4-[4-[[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]methyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 88855484
phenyl N-[4-[4-(2-tert-butylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380129
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-methylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59379977
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-propan-2-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]carbamate
CID 59380011
3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]propan-2-yl]pyrimidin-2-yl]phenyl]carbamate
CID 59380021
2-[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-(phenoxycarbonylamino)phenyl]pyrimidin-4-yl]pentan-2-yl 4-chlorobenzenesulfonate
CID 141230871

Frequently Asked Questions

What is the IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate?
The IUPAC name of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate (CID 59379904) is phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate.
What is the SMILES notation for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate?
The canonical SMILES for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2C(F)(F)F)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1.
What is the InChIKey of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate?
The InChIKey is HPAPGGBCCXJSCX-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H27F3N4O5S/c1-20-18-41-16-15-37(20)27-17-23(19-43(39,40)26-10-6-5-9-25(26)30(31,32)33)34-28(36-27)21-11-13-22(14-12-21)35-29(38)42-24-7-3-2-4-8-24/h2-14,17,20H,15-16,18-19H2,1H3,(H,35,38)/t20-/m0/s1.
What are the key properties of phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate?
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate has a molecular weight of 612.63 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate is sourced from PubChem (CID 59379904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).