N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C20H23F3N4O3 — CID 42264288

IUPACN-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C20H23F3N4O3/c1-26-10-4-5-16(26)17(27-11-2-3-12-27)13-24-18(28)19(29)25-14-6-8-15(9-7-14)30-20(21,22)23/h4-10,17H,2-3,11-13H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyMRWMQAGPFWSQFX-KRWDZBQOSA-N
MW424.42 g/mol
LogP2.82
Rot. Bonds6

About N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 42264288) has the molecular formula C20H23F3N4O3 and a molecular weight of 424.42 g/mol. Its IUPAC name is N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID42264288
Molecular FormulaC20H23F3N4O3
Molecular Weight424.42 g/mol
Exact Mass424.17
IUPAC NameN-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1
InChIInChI=1S/C20H23F3N4O3/c1-26-10-4-5-16(26)17(27-11-2-3-12-27)13-24-18(28)19(29)25-14-6-8-15(9-7-14)30-20(21,22)23/h4-10,17H,2-3,11-13H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1
InChIKeyMRWMQAGPFWSQFX-KRWDZBQOSA-N
XLogP2.82
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036
N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 42264810
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 30835239
1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 51894433
N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
N'-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N-(2-morpholin-4-ylethyl)oxamide
CID 29343975
N'-cyclohexyl-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344076
N'-(2,4-dimethoxyphenyl)-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]oxamide
CID 29343773
N-[(2S)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-4-ethylbenzamide
CID 42218388
N'-(4-methoxyphenyl)-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
CID 41454719
N-[(2S)-2-(furan-3-yl)-2-hydroxyethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 95986776
N-[(2R)-2-(2-chlorophenyl)-2-methoxyethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 99876253

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 42264288) is N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is Cn1cccc1[C@H](CNC(=O)C(=O)Nc1ccc(OC(F)(F)F)cc1)N1CCCC1.
What is the InChIKey of N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is MRWMQAGPFWSQFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23F3N4O3/c1-26-10-4-5-16(26)17(27-11-2-3-12-27)13-24-18(28)19(29)25-14-6-8-15(9-7-14)30-20(21,22)23/h4-10,17H,2-3,11-13H2,1H3,(H,24,28)(H,25,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 424.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 42264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).