N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

C22H21F3N4O3 — CID 86882670

IUPACN-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccccc1NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)32-15-8-7-13-10-18(27-17(13)11-15)21(31)28-16-5-2-1-4-14(16)12-29-9-3-6-19(29)20(26)30/h1-2,4-5,7-8,10-11,19,27H,3,6,9,12H2,(H2,26,30)(H,28,31)
InChIKeyPJPQJNAENQPESV-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.77
Rot. Bonds6

About N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide

N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (PubChem CID 86882670) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
PubChem CID86882670
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC NameN-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide
SMILESNC(=O)C1CCCN1Cc1ccccc1NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1
InChIInChI=1S/C22H21F3N4O3/c23-22(24,25)32-15-8-7-13-10-18(27-17(13)11-15)21(31)28-16-5-2-1-4-14(16)12-29-9-3-6-19(29)20(26)30/h1-2,4-5,7-8,10-11,19,27H,3,6,9,12H2,(H2,26,30)(H,28,31)
InChIKeyPJPQJNAENQPESV-UHFFFAOYSA-N
XLogP3.77
TPSA100.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide (CID 86882670) is N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is NC(=O)C1CCCN1Cc1ccccc1NC(=O)c1cc2ccc(OC(F)(F)F)cc2[nH]1.
What is the InChIKey of N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
The InChIKey is PJPQJNAENQPESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c23-22(24,25)32-15-8-7-13-10-18(27-17(13)11-15)21(31)28-16-5-2-1-4-14(16)12-29-9-3-6-19(29)20(26)30/h1-2,4-5,7-8,10-11,19,27H,3,6,9,12H2,(H2,26,30)(H,28,31).
What are the key properties of N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide?
N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-6-(trifluoromethoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 86882670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).