N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

C34H34Cl2N6O3 — CID 58258653

IUPACN-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(C(=O)NCc4ccncc4)cc3Cl)CC2)cc1
InChIInChI=1S/C34H34Cl2N6O3/c35-29-21-26(33(44)38-23-25-13-15-37-16-14-25)22-30(36)32(29)40-34(45)42-19-17-41(18-20-42)28-11-9-27(10-12-28)39-31(43)8-4-7-24-5-2-1-3-6-24/h1-3,5-6,9-16,21-22H,4,7-8,17-20,23H2,(H,38,44)(H,39,43)(H,40,45)
InChIKeyIWCNLKSEPKIQKL-UHFFFAOYSA-N
MW645.59 g/mol
LogP6.63
Rot. Bonds10

About N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide

N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (PubChem CID 58258653) has the molecular formula C34H34Cl2N6O3 and a molecular weight of 645.59 g/mol. Its IUPAC name is N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
PubChem CID58258653
Molecular FormulaC34H34Cl2N6O3
Molecular Weight645.59 g/mol
Exact Mass644.21
IUPAC NameN-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
SMILESO=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(C(=O)NCc4ccncc4)cc3Cl)CC2)cc1
InChIInChI=1S/C34H34Cl2N6O3/c35-29-21-26(33(44)38-23-25-13-15-37-16-14-25)22-30(36)32(29)40-34(45)42-19-17-41(18-20-42)28-11-9-27(10-12-28)39-31(43)8-4-7-24-5-2-1-3-6-24/h1-3,5-6,9-16,21-22H,4,7-8,17-20,23H2,(H,38,44)(H,39,43)(H,40,45)
InChIKeyIWCNLKSEPKIQKL-UHFFFAOYSA-N
XLogP6.63
TPSA106.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.59
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dichlorophenyl)-4-[4-(4-pyridin-4-ylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258533
N-[2,6-dichloro-4-[2-methoxyethyl(methyl)carbamoyl]phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258573
N-[2,6-dichloro-4-(1-piperidin-1-ylethyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258562
N-(7-bromo-5-chloro-2,3-dihydro-1-benzofuran-4-yl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258671
3,5-dichloro-4-[[4-[4-(4-phenylbutanoylamino)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 58258658
N-(2,6-dichlorophenyl)-4-[4-(3-pyridin-3-ylpropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258332
N-(2-tert-butylphenyl)-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide
CID 58258334
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
N-(2,6-dichlorophenyl)-4-[4-(3-phenoxypropanoylamino)phenyl]piperazine-1-carboxamide
CID 58258409
N-[4-[4-[[2,6-dichloro-4-(hydroxymethyl)anilino]-hydroxymethyl]piperazin-1-yl]phenyl]-4-phenylbutanamide
CID 130311804
N-[4-[2-[[2,6-dichloro-4-(morpholine-4-carbonyl)phenyl]carbamoylamino]ethylamino]phenyl]-4-phenylbutanamide
CID 143903791
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-phenylpropanamide
CID 1055921

Frequently Asked Questions

What is the IUPAC name of N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide (CID 58258653) is N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is O=C(CCCc1ccccc1)Nc1ccc(N2CCN(C(=O)Nc3c(Cl)cc(C(=O)NCc4ccncc4)cc3Cl)CC2)cc1.
What is the InChIKey of N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
The InChIKey is IWCNLKSEPKIQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2N6O3/c35-29-21-26(33(44)38-23-25-13-15-37-16-14-25)22-30(36)32(29)40-34(45)42-19-17-41(18-20-42)28-11-9-27(10-12-28)39-31(43)8-4-7-24-5-2-1-3-6-24/h1-3,5-6,9-16,21-22H,4,7-8,17-20,23H2,(H,38,44)(H,39,43)(H,40,45).
What are the key properties of N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide?
N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide has a molecular weight of 645.59 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dichloro-4-(pyridin-4-ylmethylcarbamoyl)phenyl]-4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58258653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).