6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C23H20F3N5O3 — CID 71283176

IUPAC6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)14-5-9-16(10-6-14)34-15-7-3-13(4-8-15)22-29-17(20(27)32)12-19(30-22)31-11-1-2-18(31)21(28)33/h3-10,12,18H,1-2,11H2,(H2,27,32)(H2,28,33)/t18-/m0/s1
InChIKeyVULIQUPGKLPKIC-SFHVURJKSA-N
MW471.44 g/mol
LogP3.51
Rot. Bonds6

About 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 71283176) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID71283176
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1
InChIInChI=1S/C23H20F3N5O3/c24-23(25,26)14-5-9-16(10-6-14)34-15-7-3-13(4-8-15)22-29-17(20(27)32)12-19(30-22)31-11-1-2-18(31)21(28)33/h3-10,12,18H,1-2,11H2,(H2,27,32)(H2,28,33)/t18-/m0/s1
InChIKeyVULIQUPGKLPKIC-SFHVURJKSA-N
XLogP3.51
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 71283176) is 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CCC[C@H]2C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)n1.
What is the InChIKey of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is VULIQUPGKLPKIC-SFHVURJKSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c24-23(25,26)14-5-9-16(10-6-14)34-15-7-3-13(4-8-15)22-29-17(20(27)32)12-19(30-22)31-11-1-2-18(31)21(28)33/h3-10,12,18H,1-2,11H2,(H2,27,32)(H2,28,33)/t18-/m0/s1.
What are the key properties of 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 71283176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).