1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide

C38H46F4N6O3 — CID 130187090

IUPAC1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C38H46F4N6O3/c1-6-25-20-47(21-31(25)30-12-9-28(38(40,41)42)19-33(30)46-17-14-27(15-18-46)35(49)45(3)4)36(50)37(39)23-48(34-13-16-43-24(2)44-34)22-32(37)26-7-10-29(51-5)11-8-26/h7-13,16,19,25,27,31-32H,6,14-15,17-18,20-23H2,1-5H3/t25-,31-,32-,37-/m0/s1
InChIKeyIEBYPWPKNUNCPW-MPPVCLEJSA-N
MW710.82 g/mol
LogP6.08
Rot. Bonds8

About 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide

1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (PubChem CID 130187090) has the molecular formula C38H46F4N6O3 and a molecular weight of 710.82 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
PubChem CID130187090
Molecular FormulaC38H46F4N6O3
Molecular Weight710.82 g/mol
Exact Mass710.36
IUPAC Name1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1
InChIInChI=1S/C38H46F4N6O3/c1-6-25-20-47(21-31(25)30-12-9-28(38(40,41)42)19-33(30)46-17-14-27(15-18-46)35(49)45(3)4)36(50)37(39)23-48(34-13-16-43-24(2)44-34)22-32(37)26-7-10-29(51-5)11-8-26/h7-13,16,19,25,27,31-32H,6,14-15,17-18,20-23H2,1-5H3/t25-,31-,32-,37-/m0/s1
InChIKeyIEBYPWPKNUNCPW-MPPVCLEJSA-N
XLogP6.08
TPSA82.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide (CID 130187090) is 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is CC[C@H]1CN(C(=O)[C@]2(F)CN(c3ccnc(C)n3)C[C@H]2c2ccc(OC)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1N1CCC(C(=O)N(C)C)CC1.
What is the InChIKey of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
The InChIKey is IEBYPWPKNUNCPW-MPPVCLEJSA-N. The full InChI is InChI=1S/C38H46F4N6O3/c1-6-25-20-47(21-31(25)30-12-9-28(38(40,41)42)19-33(30)46-17-14-27(15-18-46)35(49)45(3)4)36(50)37(39)23-48(34-13-16-43-24(2)44-34)22-32(37)26-7-10-29(51-5)11-8-26/h7-13,16,19,25,27,31-32H,6,14-15,17-18,20-23H2,1-5H3/t25-,31-,32-,37-/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide?
1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide has a molecular weight of 710.82 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-4-ethyl-1-[(3R,4R)-3-fluoro-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carbonyl]pyrrolidin-3-yl]-5-(trifluoromethyl)phenyl]-N,N-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 130187090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).