N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

C25H26F2N6O4 — CID 90757091

IUPACN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)cc(OC)c1
InChIInChI=1S/C25H26F2N6O4/c1-36-20-12-18(13-21(14-20)37-2)30-24(34)29-17-3-5-19(6-4-17)32-7-9-33(10-8-32)25(35)31-23-22(27)11-16(26)15-28-23/h3-6,11-15H,7-10H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyKSHKQDCOSGPSJY-UHFFFAOYSA-N
MW512.52 g/mol
LogP4.38
Rot. Bonds6

About N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide

N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (PubChem CID 90757091) has the molecular formula C25H26F2N6O4 and a molecular weight of 512.52 g/mol. Its IUPAC name is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
PubChem CID90757091
Molecular FormulaC25H26F2N6O4
Molecular Weight512.52 g/mol
Exact Mass512.20
IUPAC NameN-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
SMILESCOc1cc(NC(=O)Nc2ccc(N3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)cc(OC)c1
InChIInChI=1S/C25H26F2N6O4/c1-36-20-12-18(13-21(14-20)37-2)30-24(34)29-17-3-5-19(6-4-17)32-7-9-33(10-8-32)25(35)31-23-22(27)11-16(26)15-28-23/h3-6,11-15H,7-10H2,1-2H3,(H,28,31,35)(H2,29,30,34)
InChIKeyKSHKQDCOSGPSJY-UHFFFAOYSA-N
XLogP4.38
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.52
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide
CID 3970845
N-(2,5-difluorophenyl)-4-(4-methoxyphenyl)piperazine-1-carboxamide
CID 3258791
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxamide
CID 69452897
1-(2,4-difluorophenyl)-3-[4-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]phenyl]urea
CID 42768647
1-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 1056337
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-(3-chloro-4-methoxyphenyl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 108989593
methyl 4-[4-[(4-methoxyphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113113631
N-(6-fluoro-3-methoxyquinoxalin-2-yl)-4-(4-fluorophenyl)piperazine-1-carboxamide
CID 69243276
4-(3,5-dimethylphenyl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 113111740
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
N-(3-methoxyphenyl)-4-phenylpiperazine-1-carboxamide
CID 6469276

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The IUPAC name of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide (CID 90757091) is N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is COc1cc(NC(=O)Nc2ccc(N3CCN(C(=O)Nc4ncc(F)cc4F)CC3)cc2)cc(OC)c1.
What is the InChIKey of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
The InChIKey is KSHKQDCOSGPSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N6O4/c1-36-20-12-18(13-21(14-20)37-2)30-24(34)29-17-3-5-19(6-4-17)32-7-9-33(10-8-32)25(35)31-23-22(27)11-16(26)15-28-23/h3-6,11-15H,7-10H2,1-2H3,(H,28,31,35)(H2,29,30,34).
What are the key properties of N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide?
N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide has a molecular weight of 512.52 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-pyridinyl)-4-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 90757091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).