N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide

C24H27F3N4O3 — CID 3926906

IUPACN-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)16-5-7-17(8-6-16)29-23(33)30-18-9-10-21(31-11-1-2-12-31)20(14-18)22(32)28-15-19-4-3-13-34-19/h5-10,14,19H,1-4,11-13,15H2,(H,28,32)(H2,29,30,33)
InChIKeyUPMUVJCLYYHBFA-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.86
Rot. Bonds6

About N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide

N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (PubChem CID 3926906) has the molecular formula C24H27F3N4O3 and a molecular weight of 476.50 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
PubChem CID3926906
Molecular FormulaC24H27F3N4O3
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC NameN-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1
InChIInChI=1S/C24H27F3N4O3/c25-24(26,27)16-5-7-17(8-6-16)29-23(33)30-18-9-10-21(31-11-1-2-12-31)20(14-18)22(32)28-15-19-4-3-13-34-19/h5-10,14,19H,1-4,11-13,15H2,(H,28,32)(H2,29,30,33)
InChIKeyUPMUVJCLYYHBFA-UHFFFAOYSA-N
XLogP4.86
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-bromophenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5199981
5-[(4-methylsulfanylphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 3889646
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3689843
5-(cyclopropanecarbonylamino)-N-[[(2S)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055088
5-(cyclopropanecarbonylamino)-N-[[(2R)-oxolan-2-yl]methyl]-2-piperidin-1-ylbenzamide
CID 1055087
5-(3,3-dimethylbutanoylamino)-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5011240
5-[(3-methoxyphenyl)carbamoylamino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 3504916
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 4587542
5-[(3,5-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5178487
5-(butanoylamino)-N-(oxolan-2-ylmethyl)-2-piperidin-1-ylbenzamide
CID 5152082
5-[(4-ethoxyphenyl)carbamoylamino]-2-(4-methylpiperidin-1-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93099870
5-[(2,4-dichlorobenzoyl)amino]-N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 5109469

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide (CID 3926906) is N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCCC2)c(C(=O)NCC2CCCO2)c1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
The InChIKey is UPMUVJCLYYHBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O3/c25-24(26,27)16-5-7-17(8-6-16)29-23(33)30-18-9-10-21(31-11-1-2-12-31)20(14-18)22(32)28-15-19-4-3-13-34-19/h5-10,14,19H,1-4,11-13,15H2,(H,28,32)(H2,29,30,33).
What are the key properties of N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide?
N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide has a molecular weight of 476.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide is sourced from PubChem (CID 3926906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).