N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide

C31H37F2N5O2 — CID 175626127

IUPACN-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide
SMILESC=C/C(C)=C\C(=C/C)N(Cc1cc(C)c(F)c(F)c1)C(=O)N/C(=N/C1=CC(=C/C)/C(=N/C)C=C1CCC)NC=O
InChIInChI=1S/C31H37F2N5O2/c1-8-12-24-17-27(34-7)23(10-3)16-28(24)36-30(35-19-39)37-31(40)38(25(11-4)13-20(5)9-2)18-22-14-21(6)29(33)26(32)15-22/h9-11,13-17,19H,2,8,12,18H2,1,3-7H3,(H2,35,36,37,39,40)/b20-13-,23-10-,25-11+,34-27+
InChIKeyKOYXLQWMGZSJHV-QKCLKPILSA-N
MW549.67 g/mol
LogP6.56
Rot. Bonds9

About N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide

N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide (PubChem CID 175626127) has the molecular formula C31H37F2N5O2 and a molecular weight of 549.67 g/mol. Its IUPAC name is N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide.

Molecular Properties

Compound NameN-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide
PubChem CID175626127
Molecular FormulaC31H37F2N5O2
Molecular Weight549.67 g/mol
Exact Mass549.29
IUPAC NameN-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide
SMILESC=C/C(C)=C\C(=C/C)N(Cc1cc(C)c(F)c(F)c1)C(=O)N/C(=N/C1=CC(=C/C)/C(=N/C)C=C1CCC)NC=O
InChIInChI=1S/C31H37F2N5O2/c1-8-12-24-17-27(34-7)23(10-3)16-28(24)36-30(35-19-39)37-31(40)38(25(11-4)13-20(5)9-2)18-22-14-21(6)29(33)26(32)15-22/h9-11,13-17,19H,2,8,12,18H2,1,3-7H3,(H2,35,36,37,39,40)/b20-13-,23-10-,25-11+,34-27+
InChIKeyKOYXLQWMGZSJHV-QKCLKPILSA-N
XLogP6.56
TPSA86.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide?
The IUPAC name of N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide (CID 175626127) is N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide.
What is the SMILES notation for N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide?
The canonical SMILES for N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide is C=C/C(C)=C\C(=C/C)N(Cc1cc(C)c(F)c(F)c1)C(=O)N/C(=N/C1=CC(=C/C)/C(=N/C)C=C1CCC)NC=O.
What is the InChIKey of N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide?
The InChIKey is KOYXLQWMGZSJHV-QKCLKPILSA-N. The full InChI is InChI=1S/C31H37F2N5O2/c1-8-12-24-17-27(34-7)23(10-3)16-28(24)36-30(35-19-39)37-31(40)38(25(11-4)13-20(5)9-2)18-22-14-21(6)29(33)26(32)15-22/h9-11,13-17,19H,2,8,12,18H2,1,3-7H3,(H2,35,36,37,39,40)/b20-13-,23-10-,25-11+,34-27+.
What are the key properties of N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide?
N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide has a molecular weight of 549.67 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(3,4-difluoro-5-methylphenyl)methyl-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]carbamoyl]-N'-[(3Z)-3-ethylidene-4-methylimino-6-propylcyclohexa-1,5-dien-1-yl]carbamimidoyl]formamide is sourced from PubChem (CID 175626127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).