2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide

C26H34F3N3O4 — CID 67233149

IUPAC2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCCC(C)(C)O
InChIInChI=1S/C26H34F3N3O4/c1-16-21(25(4)9-10-25)31-32(15-18-6-5-12-35-18)22(16)30-23(33)19-14-17(26(27,28)29)7-8-20(19)36-13-11-24(2,3)34/h7-8,14,18,34H,5-6,9-13,15H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyDHZGQKRTLQQCOD-GOSISDBHSA-N
MW509.57 g/mol
LogP5.23
Rot. Bonds9

About 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide

2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide (PubChem CID 67233149) has the molecular formula C26H34F3N3O4 and a molecular weight of 509.57 g/mol. Its IUPAC name is 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
PubChem CID67233149
Molecular FormulaC26H34F3N3O4
Molecular Weight509.57 g/mol
Exact Mass509.25
IUPAC Name2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide
SMILESCc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCCC(C)(C)O
InChIInChI=1S/C26H34F3N3O4/c1-16-21(25(4)9-10-25)31-32(15-18-6-5-12-35-18)22(16)30-23(33)19-14-17(26(27,28)29)7-8-20(19)36-13-11-24(2,3)34/h7-8,14,18,34H,5-6,9-13,15H2,1-4H3,(H,30,33)/t18-/m1/s1
InChIKeyDHZGQKRTLQQCOD-GOSISDBHSA-N
XLogP5.23
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide (CID 67233149) is 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide is Cc1c(C2(C)CC2)nn(C[C@H]2CCCO2)c1NC(=O)c1cc(C(F)(F)F)ccc1OCCC(C)(C)O.
What is the InChIKey of 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is DHZGQKRTLQQCOD-GOSISDBHSA-N. The full InChI is InChI=1S/C26H34F3N3O4/c1-16-21(25(4)9-10-25)31-32(15-18-6-5-12-35-18)22(16)30-23(33)19-14-17(26(27,28)29)7-8-20(19)36-13-11-24(2,3)34/h7-8,14,18,34H,5-6,9-13,15H2,1-4H3,(H,30,33)/t18-/m1/s1.
What are the key properties of 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide?
2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 509.57 g/mol, XLogP of 5.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-3-methylbutoxy)-N-[4-methyl-3-(1-methylcyclopropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67233149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).