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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Related Compounds

2-(Azepan-1-yl)-6-(4-methoxyphenyl)pyrimidine-4-carboxamide
CID 664371
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118338
3-oxo-2-(2-pyrimidin-2-ylethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-isoindole-1-carboxamide
CID 44544853
N-((cis)-4-(4-(dimethylamino)-6-methylpyrimidin-2-ylamino)cyclohexyl)-4-(trifluoromethoxy)benzamide
CID 45485018
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[4-(trifluoromethoxy)phenyl]methylamino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57431775
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxy-3-fluorophenyl)ethyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658880
CID 57658935
CID 57658935
2-(4-acetylpiperazin-1-yl)-4-[[(1R)-1-(4-ethoxyphenyl)propyl]amino]-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 57658971
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[4-(4-chloro-2-fluorophenoxy)phenyl]pyrimidine-4-carboxamide
CID 71290100
N,6-dimethyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162651544
6-methyl-N-methylsulfonyl-2-[3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidin-1-yl]pyrimidine-4-carboxamide
CID 162652957

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).