N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide

C22H27FN4O2 — CID 129369404

IUPACN-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C22H27FN4O2/c1-3-24-21(28)17-4-9-20(15(2)12-17)26-22(29)25-13-16-10-11-27(14-16)19-7-5-18(23)6-8-19/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1
InChIKeyQEUFWIFJLNGTBO-INIZCTEOSA-N
MW398.48 g/mol
LogP3.53
Rot. Bonds6

About N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide

N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide (PubChem CID 129369404) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide.

Molecular Properties

Compound NameN-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide
PubChem CID129369404
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC NameN-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide
SMILESCCNC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c(C)c1
InChIInChI=1S/C22H27FN4O2/c1-3-24-21(28)17-4-9-20(15(2)12-17)26-22(29)25-13-16-10-11-27(14-16)19-7-5-18(23)6-8-19/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1
InChIKeyQEUFWIFJLNGTBO-INIZCTEOSA-N
XLogP3.53
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3R)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N-methylbenzamide
CID 129369399
3-fluoro-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]benzamide
CID 110414263
4-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-N,N-dimethylbenzamide
CID 126809247
1-(1-ethylpiperidin-4-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 51093269
6-(diethylamino)-N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 48680767
1-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-3-(4-methoxybutyl)urea
CID 95156016
1-cycloheptyl-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 71886089
1-(1,3-dihydro-2-benzofuran-5-yl)-3-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]urea
CID 126797189
N-ethyl-3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62657161
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]pyridine-3-carboxamide
CID 110414295

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide?
The IUPAC name of N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide (CID 129369404) is N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide.
What is the SMILES notation for N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide?
The canonical SMILES for N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide is CCNC(=O)c1ccc(NC(=O)NC[C@@H]2CCN(c3ccc(F)cc3)C2)c(C)c1.
What is the InChIKey of N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide?
The InChIKey is QEUFWIFJLNGTBO-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-3-24-21(28)17-4-9-20(15(2)12-17)26-22(29)25-13-16-10-11-27(14-16)19-7-5-18(23)6-8-19/h4-9,12,16H,3,10-11,13-14H2,1-2H3,(H,24,28)(H2,25,26,29)/t16-/m0/s1.
What are the key properties of N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide?
N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide has a molecular weight of 398.48 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methylcarbamoylamino]-3-methylbenzamide is sourced from PubChem (CID 129369404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).