N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide

C25H27F2N3O3 — CID 67937875

IUPACN-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(=O)NC2CCCC3CCCCC32)cc1
InChIInChI=1S/C25H27F2N3O3/c26-19-8-4-9-20(27)22(19)24(32)30-25(33)28-17-13-11-16(12-14-17)23(31)29-21-10-3-6-15-5-1-2-7-18(15)21/h4,8-9,11-15,18,21H,1-3,5-7,10H2,(H,29,31)(H2,28,30,32,33)
InChIKeyALLHJKOKCKRMKV-UHFFFAOYSA-N
MW455.51 g/mol
LogP5.02
Rot. Bonds4

About N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide

N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide (PubChem CID 67937875) has the molecular formula C25H27F2N3O3 and a molecular weight of 455.51 g/mol. Its IUPAC name is N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide
PubChem CID67937875
Molecular FormulaC25H27F2N3O3
Molecular Weight455.51 g/mol
Exact Mass455.20
IUPAC NameN-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide
SMILESO=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(=O)NC2CCCC3CCCCC32)cc1
InChIInChI=1S/C25H27F2N3O3/c26-19-8-4-9-20(27)22(19)24(32)30-25(33)28-17-13-11-16(12-14-17)23(31)29-21-10-3-6-15-5-1-2-7-18(15)21/h4,8-9,11-15,18,21H,1-3,5-7,10H2,(H,29,31)(H2,28,30,32,33)
InChIKeyALLHJKOKCKRMKV-UHFFFAOYSA-N
XLogP5.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.51
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-difluoro-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]carbamoyl]benzamide
CID 134122808
N-(2-cyclohexylcyclohexyl)-4-(propan-2-ylsulfinylamino)benzamide
CID 70892501
4-acetamido-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927556
4-(carbamoylamino)-N-[(1R,2R)-2-hydroxycyclohexyl]benzamide
CID 104927853
2-fluoro-6-hydroxy-N-(2-hydroxycyclohexyl)benzamide
CID 104920401
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-3-fluoropyridine-2-carboxamide
CID 70785492
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
2,6-difluoro-N-[[4-(2-oxa-3-azabicyclo[3.1.0]hex-3-en-4-yl)phenyl]carbamoyl]benzamide
CID 53244085
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2,6-difluorobenzamide
CID 124811505
4-acetamido-N-(8-tricyclo[5.2.1.02,6]decanyl)benzamide
CID 43063071
N-cyclopropyl-4-(cyclopropylcarbamoylamino)benzamide
CID 17180568
N-[[4-[(E)-cyclopropylmethoxyiminomethyl]phenyl]carbamoyl]-2,6-difluorobenzamide
CID 25171731

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide?
The IUPAC name of N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide (CID 67937875) is N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide is O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(C(=O)NC2CCCC3CCCCC32)cc1.
What is the InChIKey of N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide?
The InChIKey is ALLHJKOKCKRMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N3O3/c26-19-8-4-9-20(27)22(19)24(32)30-25(33)28-17-13-11-16(12-14-17)23(31)29-21-10-3-6-15-5-1-2-7-18(15)21/h4,8-9,11-15,18,21H,1-3,5-7,10H2,(H,29,31)(H2,28,30,32,33).
What are the key properties of N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide?
N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide has a molecular weight of 455.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-ylcarbamoyl)phenyl]carbamoyl]-2,6-difluorobenzamide is sourced from PubChem (CID 67937875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).