N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide

C22H25F3N4O2 — CID 86952550

IUPACN-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C22H25F3N4O2/c1-2-26-20(30)16-4-3-5-18(12-16)27-21(31)28-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyYNPNUNOINQLZGQ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.85
Rot. Bonds6

About N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide

N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide (PubChem CID 86952550) has the molecular formula C22H25F3N4O2 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
PubChem CID86952550
Molecular FormulaC22H25F3N4O2
Molecular Weight434.46 g/mol
Exact Mass434.19
IUPAC NameN-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
SMILESCCNC(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1
InChIInChI=1S/C22H25F3N4O2/c1-2-26-20(30)16-4-3-5-18(12-16)27-21(31)28-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,26,30)(H2,27,28,31)
InChIKeyYNPNUNOINQLZGQ-UHFFFAOYSA-N
XLogP3.85
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dimethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide
CID 86952237
3-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 119888128
3-(cyclopropylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60527760
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
N-[2-[[1-[(4-butylphenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 18426147
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
3-(cyclopropylcarbamoylamino)-N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]benzamide
CID 55911957
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
CID 111922955
N-[2-[[(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 54421132
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923086
N-[2-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111923190

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The IUPAC name of N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide (CID 86952550) is N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide.
What is the SMILES notation for N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The canonical SMILES for N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide is CCNC(=O)c1cccc(NC(=O)NC2CCN(Cc3ccc(C(F)(F)F)cc3)C2)c1.
What is the InChIKey of N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
The InChIKey is YNPNUNOINQLZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2/c1-2-26-20(30)16-4-3-5-18(12-16)27-21(31)28-19-10-11-29(14-19)13-15-6-8-17(9-7-15)22(23,24)25/h3-9,12,19H,2,10-11,13-14H2,1H3,(H,26,30)(H2,27,28,31).
What are the key properties of N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide?
N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide has a molecular weight of 434.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamoylamino]benzamide is sourced from PubChem (CID 86952550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).