2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine

C33H32F9N5O — CID 42633160

IUPAC2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine
SMILESCC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1ccc(C(F)(F)F)cc1COC
InChIInChI=1S/C33H32F9N5O/c1-4-27-11-20(17-47(27)29-6-5-24(31(34,35)36)10-21(29)18-48-3)28(30-43-13-22(14-44-30)23-15-45-46(2)16-23)9-19-7-25(32(37,38)39)12-26(8-19)33(40,41)42/h5-8,10,12-16,20,27-28H,4,9,11,17-18H2,1-3H3/t20-,27+,28?/m0/s1
InChIKeyUFFZFCCRBGYAHU-WKDKRSGCSA-N
MW685.64 g/mol
LogP8.71
Rot. Bonds9

About 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine

2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 42633160) has the molecular formula C33H32F9N5O and a molecular weight of 685.64 g/mol. Its IUPAC name is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID42633160
Molecular FormulaC33H32F9N5O
Molecular Weight685.64 g/mol
Exact Mass685.25
IUPAC Name2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine
SMILESCC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1ccc(C(F)(F)F)cc1COC
InChIInChI=1S/C33H32F9N5O/c1-4-27-11-20(17-47(27)29-6-5-24(31(34,35)36)10-21(29)18-48-3)28(30-43-13-22(14-44-30)23-15-45-46(2)16-23)9-19-7-25(32(37,38)39)12-26(8-19)33(40,41)42/h5-8,10,12-16,20,27-28H,4,9,11,17-18H2,1-3H3/t20-,27+,28?/m0/s1
InChIKeyUFFZFCCRBGYAHU-WKDKRSGCSA-N
XLogP8.71
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.64
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine (CID 42633160) is 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine is CC[C@@H]1C[C@H](C(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1c1ccc(C(F)(F)F)cc1COC.
What is the InChIKey of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is UFFZFCCRBGYAHU-WKDKRSGCSA-N. The full InChI is InChI=1S/C33H32F9N5O/c1-4-27-11-20(17-47(27)29-6-5-24(31(34,35)36)10-21(29)18-48-3)28(30-43-13-22(14-44-30)23-15-45-46(2)16-23)9-19-7-25(32(37,38)39)12-26(8-19)33(40,41)42/h5-8,10,12-16,20,27-28H,4,9,11,17-18H2,1-3H3/t20-,27+,28?/m0/s1.
What are the key properties of 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine?
2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 685.64 g/mol, XLogP of 8.71, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3,5-bis(trifluoromethyl)phenyl]-1-[(3R,5R)-5-ethyl-1-[2-(methoxymethyl)-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]ethyl]-5-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 42633160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).