4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C26H33ClFN5O3 — CID 42679604

IUPAC4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccc(F)cc1
InChIInChI=1S/C26H33ClFN5O3/c1-4-25(35)33(16-19-5-7-20(28)8-6-19)17-24(34)30-23-15-21(9-10-22(23)27)31-11-13-32(14-12-31)26(36)29-18(2)3/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H,29,36)(H,30,34)
InChIKeyXBAUASJNWOTLCS-UHFFFAOYSA-N
MW518.03 g/mol
LogP4.10
Rot. Bonds8

About 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42679604) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42679604
Molecular FormulaC26H33ClFN5O3
Molecular Weight518.03 g/mol
Exact Mass517.23
IUPAC Name4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccc(F)cc1
InChIInChI=1S/C26H33ClFN5O3/c1-4-25(35)33(16-19-5-7-20(28)8-6-19)17-24(34)30-23-15-21(9-10-22(23)27)31-11-13-32(14-12-31)26(36)29-18(2)3/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H,29,36)(H,30,34)
InChIKeyXBAUASJNWOTLCS-UHFFFAOYSA-N
XLogP4.10
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide with MolForge

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Related Compounds

4-[3-[[2-[benzyl(propanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679568
4-[3-[[2-[benzyl(3-methylbutanoyl)amino]acetyl]amino]-4-chlorophenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679567
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679582
2-[(4-fluorophenyl)methyl-(propan-2-ylcarbamoyl)amino]-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676775
4-[4-[[2-[cyclopentanecarbonyl-[(4-fluorophenyl)methyl]amino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677240
N-(2-chlorophenyl)-2-[[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-methylamino]acetamide
CID 34209125
2-[(4-fluorophenyl)methyl-(2-methoxyacetyl)amino]-N-[4-[4-(4-methoxybenzoyl)piperazin-1-yl]phenyl]acetamide
CID 42676217
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
4-[(4-fluorophenyl)methylsulfonyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 110811162
4-[4-[[2-[3-methylbutanoyl(prop-2-enyl)amino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42675159
N-(2,5-dichlorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 7949022
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42679604) is 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CCC(=O)N(CC(=O)Nc1cc(N2CCN(C(=O)NC(C)C)CC2)ccc1Cl)Cc1ccc(F)cc1.
What is the InChIKey of 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is XBAUASJNWOTLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O3/c1-4-25(35)33(16-19-5-7-20(28)8-6-19)17-24(34)30-23-15-21(9-10-22(23)27)31-11-13-32(14-12-31)26(36)29-18(2)3/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H,29,36)(H,30,34).
What are the key properties of 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42679604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).