N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

C23H21F3N6O4 — CID 70854465

IUPACN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O4/c1-13(33)14-2-3-18(17(6-14)23(24,25)26)36-16-9-29-19(30-10-16)11-31-21(35)22(4-5-22)32-20(34)15-7-27-12-28-8-15/h2-3,6-10,12-13,33H,4-5,11H2,1H3,(H,31,35)(H,32,34)
InChIKeyRATUNFHEHQUMOZ-UHFFFAOYSA-N
MW502.45 g/mol
LogP2.71
Rot. Bonds8

About N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide

N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 70854465) has the molecular formula C23H21F3N6O4 and a molecular weight of 502.45 g/mol. Its IUPAC name is N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
PubChem CID70854465
Molecular FormulaC23H21F3N6O4
Molecular Weight502.45 g/mol
Exact Mass502.16
IUPAC NameN-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
SMILESCC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)nc2)c(C(F)(F)F)c1
InChIInChI=1S/C23H21F3N6O4/c1-13(33)14-2-3-18(17(6-14)23(24,25)26)36-16-9-29-19(30-10-16)11-31-21(35)22(4-5-22)32-20(34)15-7-27-12-28-8-15/h2-3,6-10,12-13,33H,4-5,11H2,1H3,(H,31,35)(H,32,34)
InChIKeyRATUNFHEHQUMOZ-UHFFFAOYSA-N
XLogP2.71
TPSA139.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide (CID 70854465) is N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is CC(O)c1ccc(Oc2cnc(CNC(=O)C3(NC(=O)c4cncnc4)CC3)nc2)c(C(F)(F)F)c1.
What is the InChIKey of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is RATUNFHEHQUMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O4/c1-13(33)14-2-3-18(17(6-14)23(24,25)26)36-16-9-29-19(30-10-16)11-31-21(35)22(4-5-22)32-20(34)15-7-27-12-28-8-15/h2-3,6-10,12-13,33H,4-5,11H2,1H3,(H,31,35)(H,32,34).
What are the key properties of N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide?
N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 502.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[5-[4-(1-hydroxyethyl)-2-(trifluoromethyl)phenoxy]pyrimidin-2-yl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 70854465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).