N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide

C28H38FN3O3 — CID 11431653

IUPACN-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCN(C)C
InChIInChI=1S/C28H38FN3O3/c1-18-23(14-20(15-24(18)29)27(34)31-21-9-10-21)22-11-8-19(26(33)30-17-28(2,3)4)16-25(22)35-13-7-12-32(5)6/h8,11,14-16,21H,7,9-10,12-13,17H2,1-6H3,(H,30,33)(H,31,34)
InChIKeySMIYOMXDUZXVEV-UHFFFAOYSA-N
MW483.63 g/mol
LogP4.80
Rot. Bonds10

About N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide

N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide (PubChem CID 11431653) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
PubChem CID11431653
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC NameN-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCN(C)C
InChIInChI=1S/C28H38FN3O3/c1-18-23(14-20(15-24(18)29)27(34)31-21-9-10-21)22-11-8-19(26(33)30-17-28(2,3)4)16-25(22)35-13-7-12-32(5)6/h8,11,14-16,21H,7,9-10,12-13,17H2,1-6H3,(H,30,33)(H,31,34)
InChIKeySMIYOMXDUZXVEV-UHFFFAOYSA-N
XLogP4.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.63
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide (CID 11431653) is N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide is Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cc1OCCCN(C)C.
What is the InChIKey of N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
The InChIKey is SMIYOMXDUZXVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-18-23(14-20(15-24(18)29)27(34)31-21-9-10-21)22-11-8-19(26(33)30-17-28(2,3)4)16-25(22)35-13-7-12-32(5)6/h8,11,14-16,21H,7,9-10,12-13,17H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide?
N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide has a molecular weight of 483.63 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-[2-[3-(dimethylamino)propoxy]-4-(2,2-dimethylpropylcarbamoyl)phenyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 11431653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).