N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

C19H16F3N5O3 — CID 54582083

IUPACN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cnc(N2CC[C@H](O)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-14(26-17(30-15)11-4-2-1-3-5-11)16(29)25-12-8-23-18(24-9-12)27-7-6-13(28)10-27/h1-5,8-9,13,28H,6-7,10H2,(H,25,29)/t13-/m0/s1
InChIKeyJOAQPUGHMNETNS-ZDUSSCGKSA-N
MW419.36 g/mol
LogP2.97
Rot. Bonds4

About N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide

N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (PubChem CID 54582083) has the molecular formula C19H16F3N5O3 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
PubChem CID54582083
Molecular FormulaC19H16F3N5O3
Molecular Weight419.36 g/mol
Exact Mass419.12
IUPAC NameN-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1cnc(N2CC[C@H](O)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F
InChIInChI=1S/C19H16F3N5O3/c20-19(21,22)15-14(26-17(30-15)11-4-2-1-3-5-11)16(29)25-12-8-23-18(24-9-12)27-7-6-13(28)10-27/h1-5,8-9,13,28H,6-7,10H2,(H,25,29)/t13-/m0/s1
InChIKeyJOAQPUGHMNETNS-ZDUSSCGKSA-N
XLogP2.97
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide (CID 54582083) is N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is O=C(Nc1cnc(N2CC[C@H](O)C2)nc1)c1nc(-c2ccccc2)oc1C(F)(F)F.
What is the InChIKey of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
The InChIKey is JOAQPUGHMNETNS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H16F3N5O3/c20-19(21,22)15-14(26-17(30-15)11-4-2-1-3-5-11)16(29)25-12-8-23-18(24-9-12)27-7-6-13(28)10-27/h1-5,8-9,13,28H,6-7,10H2,(H,25,29)/t13-/m0/s1.
What are the key properties of N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide?
N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 419.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-5-yl]-2-phenyl-5-(trifluoromethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 54582083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).