N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

C18H18F3N5O3 — CID 118008455

IUPACN-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1NCCC1O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)17-25-7-11(8-26-17)9-1-2-12(15(22)28)10(5-9)6-24-16(29)14-13(27)3-4-23-14/h1-2,5,7-8,13-14,23,27H,3-4,6H2,(H2,22,28)(H,24,29)
InChIKeyWNLLUCULJNEMOE-UHFFFAOYSA-N
MW409.37 g/mol
LogP0.60
Rot. Bonds5

About N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide

N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (PubChem CID 118008455) has the molecular formula C18H18F3N5O3 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
PubChem CID118008455
Molecular FormulaC18H18F3N5O3
Molecular Weight409.37 g/mol
Exact Mass409.14
IUPAC NameN-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide
SMILESNC(=O)c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1NCCC1O
InChIInChI=1S/C18H18F3N5O3/c19-18(20,21)17-25-7-11(8-26-17)9-1-2-12(15(22)28)10(5-9)6-24-16(29)14-13(27)3-4-23-14/h1-2,5,7-8,13-14,23,27H,3-4,6H2,(H2,22,28)(H,24,29)
InChIKeyWNLLUCULJNEMOE-UHFFFAOYSA-N
XLogP0.60
TPSA130.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide (CID 118008455) is N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is NC(=O)c1ccc(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)C1NCCC1O.
What is the InChIKey of N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
The InChIKey is WNLLUCULJNEMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3/c19-18(20,21)17-25-7-11(8-26-17)9-1-2-12(15(22)28)10(5-9)6-24-16(29)14-13(27)3-4-23-14/h1-2,5,7-8,13-14,23,27H,3-4,6H2,(H2,22,28)(H,24,29).
What are the key properties of N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide?
N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide has a molecular weight of 409.37 g/mol, XLogP of 0.60, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-carbamoyl-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-3-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 118008455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).