[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

C27H29F4N5O5 — CID 155311201

IUPAC[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCN(CCO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H29F4N5O5/c1-17-22(23(38)32-19-5-3-4-18(16-19)27(2,30)31)24(41-26(39)35-12-10-34(11-13-35)14-15-37)36(33-17)20-6-8-21(9-7-20)40-25(28)29/h3-9,16,25,37H,10-15H2,1-2H3,(H,32,38)
InChIKeyVRHJXEHNIARVFV-UHFFFAOYSA-N
MW579.55 g/mol
LogP4.25
Rot. Bonds9

About [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate

[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (PubChem CID 155311201) has the molecular formula C27H29F4N5O5 and a molecular weight of 579.55 g/mol. Its IUPAC name is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
PubChem CID155311201
Molecular FormulaC27H29F4N5O5
Molecular Weight579.55 g/mol
Exact Mass579.21
IUPAC Name[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate
SMILESCc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCN(CCO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1
InChIInChI=1S/C27H29F4N5O5/c1-17-22(23(38)32-19-5-3-4-18(16-19)27(2,30)31)24(41-26(39)35-12-10-34(11-13-35)14-15-37)36(33-17)20-6-8-21(9-7-20)40-25(28)29/h3-9,16,25,37H,10-15H2,1-2H3,(H,32,38)
InChIKeyVRHJXEHNIARVFV-UHFFFAOYSA-N
XLogP4.25
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.55
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The IUPAC name of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate (CID 155311201) is [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate.
What is the SMILES notation for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The canonical SMILES for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is Cc1nn(-c2ccc(OC(F)F)cc2)c(OC(=O)N2CCN(CCO)CC2)c1C(=O)Nc1cccc(C(C)(F)F)c1.
What is the InChIKey of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
The InChIKey is VRHJXEHNIARVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O5/c1-17-22(23(38)32-19-5-3-4-18(16-19)27(2,30)31)24(41-26(39)35-12-10-34(11-13-35)14-15-37)36(33-17)20-6-8-21(9-7-20)40-25(28)29/h3-9,16,25,37H,10-15H2,1-2H3,(H,32,38).
What are the key properties of [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate?
[4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate has a molecular weight of 579.55 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-(1,1-difluoroethyl)phenyl]carbamoyl]-1-[4-(difluoromethoxy)phenyl]-3-methylpyrazol-5-yl] 4-(2-hydroxyethyl)piperazine-1-carboxylate is sourced from PubChem (CID 155311201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).