N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H29F3N4O2 — CID 60613992

IUPACN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C24H29F3N4O2/c1-33-22-8-3-2-7-21(22)31-10-9-18(17-31)16-28-23(32)30-13-11-29(12-14-30)20-6-4-5-19(15-20)24(25,26)27/h2-8,15,18H,9-14,16-17H2,1H3,(H,28,32)
InChIKeyUIXRBNNZJQKWRB-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.07
Rot. Bonds5

About N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide

N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 60613992) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID60613992
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC NameN-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESCOc1ccccc1N1CCC(CNC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C24H29F3N4O2/c1-33-22-8-3-2-7-21(22)31-10-9-18(17-31)16-28-23(32)30-13-11-29(12-14-30)20-6-4-5-19(15-20)24(25,26)27/h2-8,15,18H,9-14,16-17H2,1H3,(H,28,32)
InChIKeyUIXRBNNZJQKWRB-UHFFFAOYSA-N
XLogP4.07
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-fluorobenzoyl)-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
CID 86876609
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methylpropanamide
CID 119870921
2-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-phenylpropanamide;dihydrochloride
CID 120596259
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420847
2,5-dimethoxy-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]benzamide
CID 47091619
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38151808
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-(methylamino)butanamide
CID 119870925
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 167788451
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(tetrazol-1-yl)benzamide
CID 51131078
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
4-amino-N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]pentanamide;dihydrochloride
CID 120565194
N-(3,3-dimethylbutyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 38332211

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 60613992) is N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is COc1ccccc1N1CCC(CNC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is UIXRBNNZJQKWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2/c1-33-22-8-3-2-7-21(22)31-10-9-18(17-31)16-28-23(32)30-13-11-29(12-14-30)20-6-4-5-19(15-20)24(25,26)27/h2-8,15,18H,9-14,16-17H2,1H3,(H,28,32).
What are the key properties of N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide?
N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 60613992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).