[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid

C18H18ClF3N4O3 — CID 174189403

IUPAC[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CO)C1
InChIInChI=1S/C18H18ClF3N4O3/c19-14-2-1-11(5-13(14)18(20,21)22)15-23-7-12(9-27)16(25-15)26-4-3-10(8-26)6-24-17(28)29/h1-2,5,7,10,24,27H,3-4,6,8-9H2,(H,28,29)
InChIKeyPROVAXRXXBOSNO-UHFFFAOYSA-N
MW430.81 g/mol
LogP3.40
Rot. Bonds5

About [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid

[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid (PubChem CID 174189403) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
PubChem CID174189403
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
SMILESO=C(O)NCC1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CO)C1
InChIInChI=1S/C18H18ClF3N4O3/c19-14-2-1-11(5-13(14)18(20,21)22)15-23-7-12(9-27)16(25-15)26-4-3-10(8-26)6-24-17(28)29/h1-2,5,7,10,24,27H,3-4,6,8-9H2,(H,28,29)
InChIKeyPROVAXRXXBOSNO-UHFFFAOYSA-N
XLogP3.40
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid (CID 174189403) is [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid is O=C(O)NCC1CCN(c2nc(-c3ccc(Cl)c(C(F)(F)F)c3)ncc2CO)C1.
What is the InChIKey of [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid?
The InChIKey is PROVAXRXXBOSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c19-14-2-1-11(5-13(14)18(20,21)22)15-23-7-12(9-27)16(25-15)26-4-3-10(8-26)6-24-17(28)29/h1-2,5,7,10,24,27H,3-4,6,8-9H2,(H,28,29).
What are the key properties of [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid?
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid has a molecular weight of 430.81 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 174189403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).