1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea

C19H23F3N4O — CID 51894433

IUPAC1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cccc1[C@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C19H23F3N4O/c1-25-9-5-8-16(25)17(26-10-2-3-11-26)13-23-18(27)24-15-7-4-6-14(12-15)19(20,21)22/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyKCSOJZYTQTWUNX-KRWDZBQOSA-N
MW380.41 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 51894433) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID51894433
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCn1cccc1[C@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)N1CCCC1
InChIInChI=1S/C19H23F3N4O/c1-25-9-5-8-16(25)17(26-10-2-3-11-26)13-23-18(27)24-15-7-4-6-14(12-15)19(20,21)22/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,23,24,27)/t17-/m0/s1
InChIKeyKCSOJZYTQTWUNX-KRWDZBQOSA-N
XLogP4.00
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42264288
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
N-[(2R)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-4-propan-2-yloxybenzamide
CID 42217496
1-[2-(furan-2-yl)-2-pyrazol-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122266310
2,3,4-trimethoxy-N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 42217682
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(2-methoxyphenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]urea
CID 21256622
2,4,6-trimethyl-N-[(2R)-2-(1-methylpyrrol-2-yl)-2-morpholin-4-ylethyl]benzamide
CID 29341437
1-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90624044
N-[(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]-N'-(2,5-dimethoxyphenyl)oxamide
CID 42264810
N'-(4-methylphenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-(1-methylpyrrol-2-yl)ethyl]oxamide
CID 29344036

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 51894433) is 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea is Cn1cccc1[C@H](CNC(=O)Nc1cccc(C(F)(F)F)c1)N1CCCC1.
What is the InChIKey of 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is KCSOJZYTQTWUNX-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-25-9-5-8-16(25)17(26-10-2-3-11-26)13-23-18(27)24-15-7-4-6-14(12-15)19(20,21)22/h4-9,12,17H,2-3,10-11,13H2,1H3,(H2,23,24,27)/t17-/m0/s1.
What are the key properties of 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 380.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 51894433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).