2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

C22H22F3N5O2 — CID 46802191

IUPAC2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-32-17-7-4-15(5-8-17)19-3-2-10-29(19)12-21(31)28-18-11-16(22(23,24)25)6-9-20(18)30-14-26-13-27-30/h4-9,11,13-14,19H,2-3,10,12H2,1H3,(H,28,31)
InChIKeyZLIWVJDNZXHAGT-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.07
Rot. Bonds6

About 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide

2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 46802191) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
PubChem CID46802191
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1
InChIInChI=1S/C22H22F3N5O2/c1-32-17-7-4-15(5-8-17)19-3-2-10-29(19)12-21(31)28-18-11-16(22(23,24)25)6-9-20(18)30-14-26-13-27-30/h4-9,11,13-14,19H,2-3,10,12H2,1H3,(H,28,31)
InChIKeyZLIWVJDNZXHAGT-UHFFFAOYSA-N
XLogP4.07
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 41137096
(4-methoxyphenyl)methyl-methyl-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]azanium
CID 8761281
2-[(3S)-3-methylpiperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8903430
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]acetamide
CID 26648109
2-[4-(propan-2-ylamino)piperidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 56542806
2-(azocan-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8583671
2-[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]amino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 34980681
N,N-dimethyl-4-[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxamide
CID 37205591
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]butanamide
CID 24618014
2-(3,4-dihydro-2H-quinolin-1-yl)-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide
CID 8686577
[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl] 6-methoxy-1H-indole-2-carboxylate
CID 34565910
N-methyl-2-[[2-oxo-2-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)anilino]ethyl]amino]acetamide
CID 8772270

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide (CID 46802191) is 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is COc1ccc(C2CCCN2CC(=O)Nc2cc(C(F)(F)F)ccc2-n2cncn2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZLIWVJDNZXHAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-32-17-7-4-15(5-8-17)19-3-2-10-29(19)12-21(31)28-18-11-16(22(23,24)25)6-9-20(18)30-14-26-13-27-30/h4-9,11,13-14,19H,2-3,10,12H2,1H3,(H,28,31).
What are the key properties of 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide?
2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 445.45 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-N-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 46802191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).