N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide

C29H29F3N4O2 — CID 123692016

IUPACN-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)C1=NCCC=C1
InChIInChI=1S/C29H29F3N4O2/c1-20-24(27(37)34-23-13-8-12-22(18-23)29(30,31)32)19-26(21-10-4-3-5-11-21)36(20)17-9-16-35(2)28(38)25-14-6-7-15-33-25/h3-6,8,10-14,18-19H,7,9,15-17H2,1-2H3,(H,34,37)
InChIKeyUBTWYAUTRWNGCH-UHFFFAOYSA-N
MW522.57 g/mol
LogP5.98
Rot. Bonds8

About N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide

N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide (PubChem CID 123692016) has the molecular formula C29H29F3N4O2 and a molecular weight of 522.57 g/mol. Its IUPAC name is N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide.

Molecular Properties

Compound NameN-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide
PubChem CID123692016
Molecular FormulaC29H29F3N4O2
Molecular Weight522.57 g/mol
Exact Mass522.22
IUPAC NameN-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide
SMILESCc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)C1=NCCC=C1
InChIInChI=1S/C29H29F3N4O2/c1-20-24(27(37)34-23-13-8-12-22(18-23)29(30,31)32)19-26(21-10-4-3-5-11-21)36(20)17-9-16-35(2)28(38)25-14-6-7-15-33-25/h3-6,8,10-14,18-19H,7,9,15-17H2,1-2H3,(H,34,37)
InChIKeyUBTWYAUTRWNGCH-UHFFFAOYSA-N
XLogP5.98
TPSA66.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide?
The IUPAC name of N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide (CID 123692016) is N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide.
What is the SMILES notation for N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide?
The canonical SMILES for N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide is Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN(C)C(=O)C1=NCCC=C1.
What is the InChIKey of N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide?
The InChIKey is UBTWYAUTRWNGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O2/c1-20-24(27(37)34-23-13-8-12-22(18-23)29(30,31)32)19-26(21-10-4-3-5-11-21)36(20)17-9-16-35(2)28(38)25-14-6-7-15-33-25/h3-6,8,10-14,18-19H,7,9,15-17H2,1-2H3,(H,34,37).
What are the key properties of N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide?
N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-[2-methyl-5-phenyl-3-[[3-(trifluoromethyl)phenyl]carbamoyl]pyrrol-1-yl]propyl]-2,3-dihydropyridine-6-carboxamide is sourced from PubChem (CID 123692016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).