4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

C25H31F2N5O3 — CID 42707537

IUPAC4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(F)cc2F)CC1C
InChIInChI=1S/C25H31F2N5O3/c1-16(2)28-25(35)32-12-11-31(15-17(32)3)23(33)22(13-18-7-5-4-6-8-18)30-24(34)29-21-10-9-19(26)14-20(21)27/h4-10,14,16-17,22H,11-13,15H2,1-3H3,(H,28,35)(H2,29,30,34)
InChIKeyCAEABBVSOFGKJO-UHFFFAOYSA-N
MW487.55 g/mol
LogP3.35
Rot. Bonds6

About 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide

4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42707537) has the molecular formula C25H31F2N5O3 and a molecular weight of 487.55 g/mol. Its IUPAC name is 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42707537
Molecular FormulaC25H31F2N5O3
Molecular Weight487.55 g/mol
Exact Mass487.24
IUPAC Name4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(F)cc2F)CC1C
InChIInChI=1S/C25H31F2N5O3/c1-16(2)28-25(35)32-12-11-31(15-17(32)3)23(33)22(13-18-7-5-4-6-8-18)30-24(34)29-21-10-9-19(26)14-20(21)27/h4-10,14,16-17,22H,11-13,15H2,1-3H3,(H,28,35)(H2,29,30,34)
InChIKeyCAEABBVSOFGKJO-UHFFFAOYSA-N
XLogP3.35
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide (CID 42707537) is 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)Nc2ccc(F)cc2F)CC1C.
What is the InChIKey of 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is CAEABBVSOFGKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O3/c1-16(2)28-25(35)32-12-11-31(15-17(32)3)23(33)22(13-18-7-5-4-6-8-18)30-24(34)29-21-10-9-19(26)14-20(21)27/h4-10,14,16-17,22H,11-13,15H2,1-3H3,(H,28,35)(H2,29,30,34).
What are the key properties of 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 487.55 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2,4-difluorophenyl)carbamoylamino]-3-phenylpropanoyl]-2-methyl-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42707537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).