(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide

C18H19F3N4O2 — CID 124852174

IUPAC(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C18H19F3N4O2/c1-17(2)14(18(19,20)21)8-11-25(17)16(26)24-12-4-6-13(7-5-12)27-15-22-9-3-10-23-15/h3-7,9-10,14H,8,11H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyUIMIXONPZJOVIF-AWEZNQCLSA-N
MW380.37 g/mol
LogP4.46
Rot. Bonds3

About (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide

(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide (PubChem CID 124852174) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
PubChem CID124852174
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
SMILESCC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1ccc(Oc2ncccn2)cc1
InChIInChI=1S/C18H19F3N4O2/c1-17(2)14(18(19,20)21)8-11-25(17)16(26)24-12-4-6-13(7-5-12)27-15-22-9-3-10-23-15/h3-7,9-10,14H,8,11H2,1-2H3,(H,24,26)/t14-/m0/s1
InChIKeyUIMIXONPZJOVIF-AWEZNQCLSA-N
XLogP4.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119048744
2,2-dimethyl-N-[4-(oxetan-3-yloxy)phenyl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119045013
N-(4-pyrimidin-2-yloxyphenyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 71889282
2,2-dimethyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044444
(3S)-N-[1-[(1S)-1-cyclopropylethyl]pyrazol-4-yl]-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 100675610
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 97012959
2,2-dimethyl-N-[1-(3-methylbutyl)pyrazol-3-yl]-3-(trifluoromethyl)pyrrolidine-1-carboxamide
CID 119044985
(2R)-N-(4-pyrimidin-2-yloxyphenyl)-1-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 95761691
(4-methylpiperidin-1-yl)-(4-pyrimidin-2-yloxyphenyl)methanone
CID 70702933
4-[4-[(4-pyrimidin-2-yloxyphenyl)carbamoyl]phenoxy]benzamide
CID 56548979
N-[2-oxo-2-(4-pyrimidin-2-yloxyanilino)ethyl]cyclopentanecarboxamide
CID 71940361
N-(4-methylphenyl)-3-pyrimidin-2-yloxypiperidine-1-carboxamide
CID 122257519

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide (CID 124852174) is (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide is CC1(C)[C@@H](C(F)(F)F)CCN1C(=O)Nc1ccc(Oc2ncccn2)cc1.
What is the InChIKey of (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
The InChIKey is UIMIXONPZJOVIF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-17(2)14(18(19,20)21)8-11-25(17)16(26)24-12-4-6-13(7-5-12)27-15-22-9-3-10-23-15/h3-7,9-10,14H,8,11H2,1-2H3,(H,24,26)/t14-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide?
(3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide has a molecular weight of 380.37 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-N-(4-pyrimidin-2-yloxyphenyl)-3-(trifluoromethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124852174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).