N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene

C28H43F2N3O2 — CID 171633125

IUPACN-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene
SMILESCC1(C)CCC(N(C=O)C2CCN(C(=O)C3CCN(C(C)(C)C)C3)C2)CC1.Fc1cccc(F)c1
InChIInChI=1S/C22H39N3O2.C6H4F2/c1-21(2,3)24-13-8-17(14-24)20(27)23-12-9-19(15-23)25(16-26)18-6-10-22(4,5)11-7-18;7-5-2-1-3-6(8)4-5/h16-19H,6-15H2,1-5H3;1-4H
InChIKeyFRMKESGIKSTLJE-UHFFFAOYSA-N
MW491.67 g/mol
LogP5.10
Rot. Bonds4

About N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene

N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene (PubChem CID 171633125) has the molecular formula C28H43F2N3O2 and a molecular weight of 491.67 g/mol. Its IUPAC name is N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene.

Molecular Properties

Compound NameN-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene
PubChem CID171633125
Molecular FormulaC28H43F2N3O2
Molecular Weight491.67 g/mol
Exact Mass491.33
IUPAC NameN-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene
SMILESCC1(C)CCC(N(C=O)C2CCN(C(=O)C3CCN(C(C)(C)C)C3)C2)CC1.Fc1cccc(F)c1
InChIInChI=1S/C22H39N3O2.C6H4F2/c1-21(2,3)24-13-8-17(14-24)20(27)23-12-9-19(15-23)25(16-26)18-6-10-22(4,5)11-7-18;7-5-2-1-3-6(8)4-5/h16-19H,6-15H2,1-5H3;1-4H
InChIKeyFRMKESGIKSTLJE-UHFFFAOYSA-N
XLogP5.10
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.67
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene?
The IUPAC name of N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene (CID 171633125) is N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene.
What is the SMILES notation for N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene?
The canonical SMILES for N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene is CC1(C)CCC(N(C=O)C2CCN(C(=O)C3CCN(C(C)(C)C)C3)C2)CC1.Fc1cccc(F)c1.
What is the InChIKey of N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene?
The InChIKey is FRMKESGIKSTLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O2.C6H4F2/c1-21(2,3)24-13-8-17(14-24)20(27)23-12-9-19(15-23)25(16-26)18-6-10-22(4,5)11-7-18;7-5-2-1-3-6(8)4-5/h16-19H,6-15H2,1-5H3;1-4H.
What are the key properties of N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene?
N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene has a molecular weight of 491.67 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene is sourced from PubChem (CID 171633125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).