1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

C20H27F3N6O — CID 97001637

IUPAC1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@@H](NC(=O)Nc1ccccc1N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N6O/c1-13-17(14(2)28(4)26-13)18(20(21,22)23)25-19(30)24-15-7-5-6-8-16(15)29-11-9-27(3)10-12-29/h5-8,18H,9-12H2,1-4H3,(H2,24,25,30)/t18-/m1/s1
InChIKeyVHCVZSGJKBVKME-GOSISDBHSA-N
MW424.47 g/mol
LogP3.21
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea

1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (PubChem CID 97001637) has the molecular formula C20H27F3N6O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
PubChem CID97001637
Molecular FormulaC20H27F3N6O
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
SMILESCc1nn(C)c(C)c1[C@@H](NC(=O)Nc1ccccc1N1CCN(C)CC1)C(F)(F)F
InChIInChI=1S/C20H27F3N6O/c1-13-17(14(2)28(4)26-13)18(20(21,22)23)25-19(30)24-15-7-5-6-8-16(15)29-11-9-27(3)10-12-29/h5-8,18H,9-12H2,1-4H3,(H2,24,25,30)/t18-/m1/s1
InChIKeyVHCVZSGJKBVKME-GOSISDBHSA-N
XLogP3.21
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea (CID 97001637) is 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is Cc1nn(C)c(C)c1[C@@H](NC(=O)Nc1ccccc1N1CCN(C)CC1)C(F)(F)F.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
The InChIKey is VHCVZSGJKBVKME-GOSISDBHSA-N. The full InChI is InChI=1S/C20H27F3N6O/c1-13-17(14(2)28(4)26-13)18(20(21,22)23)25-19(30)24-15-7-5-6-8-16(15)29-11-9-27(3)10-12-29/h5-8,18H,9-12H2,1-4H3,(H2,24,25,30)/t18-/m1/s1.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea?
1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea has a molecular weight of 424.47 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)phenyl]-3-[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 97001637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).