4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

C27H36FN3O2 — CID 58867425

IUPAC4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCC2CCCCC2)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C27H36FN3O2/c1-29(2)23-15-16-31(18-23)26-14-11-22(17-25(26)28)30(3)27(32)21-9-12-24(13-10-21)33-19-20-7-5-4-6-8-20/h9-14,17,20,23H,4-8,15-16,18-19H2,1-3H3
InChIKeyNAPHMIVJLMLWDX-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.20
Rot. Bonds7

About 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide

4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (PubChem CID 58867425) has the molecular formula C27H36FN3O2 and a molecular weight of 453.60 g/mol. Its IUPAC name is 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
PubChem CID58867425
Molecular FormulaC27H36FN3O2
Molecular Weight453.60 g/mol
Exact Mass453.28
IUPAC Name4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide
SMILESCN(C(=O)c1ccc(OCC2CCCCC2)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1
InChIInChI=1S/C27H36FN3O2/c1-29(2)23-15-16-31(18-23)26-14-11-22(17-25(26)28)30(3)27(32)21-9-12-24(13-10-21)33-19-20-7-5-4-6-8-20/h9-14,17,20,23H,4-8,15-16,18-19H2,1-3H3
InChIKeyNAPHMIVJLMLWDX-UHFFFAOYSA-N
XLogP5.20
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The IUPAC name of 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide (CID 58867425) is 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide.
What is the SMILES notation for 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The canonical SMILES for 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is CN(C(=O)c1ccc(OCC2CCCCC2)cc1)c1ccc(N2CCC(N(C)C)C2)c(F)c1.
What is the InChIKey of 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
The InChIKey is NAPHMIVJLMLWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN3O2/c1-29(2)23-15-16-31(18-23)26-14-11-22(17-25(26)28)30(3)27(32)21-9-12-24(13-10-21)33-19-20-7-5-4-6-8-20/h9-14,17,20,23H,4-8,15-16,18-19H2,1-3H3.
What are the key properties of 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide?
4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide has a molecular weight of 453.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethoxy)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorophenyl]-N-methylbenzamide is sourced from PubChem (CID 58867425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).