4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

C26H33ClFN5O3 — CID 42679582

IUPAC4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(Cl)c(NC(=O)CN(C(=O)c3cccc(F)c3)C(C)C)c2)CC1
InChIInChI=1S/C26H33ClFN5O3/c1-17(2)29-26(36)32-12-10-31(11-13-32)21-8-9-22(27)23(15-21)30-24(34)16-33(18(3)4)25(35)19-6-5-7-20(28)14-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,29,36)(H,30,34)
InChIKeyNWDDXDBWLQJTPM-UHFFFAOYSA-N
MW518.03 g/mol
LogP4.21
Rot. Bonds7

About 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42679582) has the molecular formula C26H33ClFN5O3 and a molecular weight of 518.03 g/mol. Its IUPAC name is 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42679582
Molecular FormulaC26H33ClFN5O3
Molecular Weight518.03 g/mol
Exact Mass517.23
IUPAC Name4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(c2ccc(Cl)c(NC(=O)CN(C(=O)c3cccc(F)c3)C(C)C)c2)CC1
InChIInChI=1S/C26H33ClFN5O3/c1-17(2)29-26(36)32-12-10-31(11-13-32)21-8-9-22(27)23(15-21)30-24(34)16-33(18(3)4)25(35)19-6-5-7-20(28)14-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,29,36)(H,30,34)
InChIKeyNWDDXDBWLQJTPM-UHFFFAOYSA-N
XLogP4.21
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.03
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[4-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42677218
4-[4-chloro-3-[[2-[(4-fluorophenyl)methyl-propanoylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 42679604
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
2-fluoro-N-[2-[4-[4-(3-fluorobenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676497
4-[4-[[2-[(2-chlorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 83272882
N-[2-[4-[6-(2-chlorophenyl)pyridazin-3-yl]piperazin-1-yl]-2-oxoethyl]-3-fluoro-N-propan-2-ylbenzamide
CID 42830956
4-[4-[[2-[(4-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42675503
4-[4-chloro-3-[(2-chloroacetyl)amino]phenyl]piperazine-1-carboxylic acid
CID 18542397
N-[2-(2-chloroanilino)-2-oxoethyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
CID 24817993
4-fluoro-N-[2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]anilino]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 42676286
N-[2-[4-(3-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N'-propan-2-yloxamide
CID 113097711

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42679582) is 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(c2ccc(Cl)c(NC(=O)CN(C(=O)c3cccc(F)c3)C(C)C)c2)CC1.
What is the InChIKey of 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is NWDDXDBWLQJTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClFN5O3/c1-17(2)29-26(36)32-12-10-31(11-13-32)21-8-9-22(27)23(15-21)30-24(34)16-33(18(3)4)25(35)19-6-5-7-20(28)14-19/h5-9,14-15,17-18H,10-13,16H2,1-4H3,(H,29,36)(H,30,34).
What are the key properties of 4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[4-chloro-3-[[2-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 518.03 g/mol, XLogP of 4.21, 7 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-[(3-fluorobenzoyl)-propan-2-ylamino]acetyl]amino]phenyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42679582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).