2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

C28H29F5N4O5S — CID 146298004

IUPAC2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@@H]3COC(F)F)nc2)cc1
InChIInChI=1S/C28H29F5N4O5S/c1-2-43(40,41)23-9-5-18(6-10-23)24(15-38)36-25(39)20-12-34-27(35-13-20)37-14-19(11-22(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,22,24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19?,22-,24+/m1/s1
InChIKeyZRMMMOYPLXBUKZ-OJJHJGFESA-N
MW628.62 g/mol
LogP4.35
Rot. Bonds11

About 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide

2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (PubChem CID 146298004) has the molecular formula C28H29F5N4O5S and a molecular weight of 628.62 g/mol. Its IUPAC name is 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
PubChem CID146298004
Molecular FormulaC28H29F5N4O5S
Molecular Weight628.62 g/mol
Exact Mass628.18
IUPAC Name2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@@H]3COC(F)F)nc2)cc1
InChIInChI=1S/C28H29F5N4O5S/c1-2-43(40,41)23-9-5-18(6-10-23)24(15-38)36-25(39)20-12-34-27(35-13-20)37-14-19(11-22(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,22,24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19?,22-,24+/m1/s1
InChIKeyZRMMMOYPLXBUKZ-OJJHJGFESA-N
XLogP4.35
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.62
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide (CID 146298004) is 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2cnc(N3CC(c4ccc(C(F)(F)F)cc4)C[C@@H]3COC(F)F)nc2)cc1.
What is the InChIKey of 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
The InChIKey is ZRMMMOYPLXBUKZ-OJJHJGFESA-N. The full InChI is InChI=1S/C28H29F5N4O5S/c1-2-43(40,41)23-9-5-18(6-10-23)24(15-38)36-25(39)20-12-34-27(35-13-20)37-14-19(11-22(37)16-42-26(29)30)17-3-7-21(8-4-17)28(31,32)33/h3-10,12-13,19,22,24,26,38H,2,11,14-16H2,1H3,(H,36,39)/t19?,22-,24+/m1/s1.
What are the key properties of 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide?
2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide has a molecular weight of 628.62 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 146298004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).