1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea

C17H21FN4O2 — CID 94666682

IUPAC1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H21FN4O2/c18-14-5-3-13(4-6-14)16(15-2-1-11-24-15)21-17(23)20-8-10-22-9-7-19-12-22/h3-7,9,12,15-16H,1-2,8,10-11H2,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeyIMJNKXHBNUXNDL-JKSUJKDBSA-N
MW332.38 g/mol
LogP2.24
Rot. Bonds6

About 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea

1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea (PubChem CID 94666682) has the molecular formula C17H21FN4O2 and a molecular weight of 332.38 g/mol. Its IUPAC name is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea.

Molecular Properties

Compound Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
PubChem CID94666682
Molecular FormulaC17H21FN4O2
Molecular Weight332.38 g/mol
Exact Mass332.16
IUPAC Name1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea
SMILESO=C(NCCn1ccnc1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1
InChIInChI=1S/C17H21FN4O2/c18-14-5-3-13(4-6-14)16(15-2-1-11-24-15)21-17(23)20-8-10-22-9-7-19-12-22/h3-7,9,12,15-16H,1-2,8,10-11H2,(H2,20,21,23)/t15-,16+/m0/s1
InChIKeyIMJNKXHBNUXNDL-JKSUJKDBSA-N
XLogP2.24
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94666661
1-(cyclopropylmethyl)-3-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]urea
CID 94666558
(2R)-N-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-2-imidazol-1-ylpropanamide
CID 94651394
(2R)-N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-2-imidazol-1-ylpropanamide
CID 94651397
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(furan-3-ylmethyl)urea
CID 94666581
1-[(S)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-pyridin-2-ylurea
CID 94667001
1-[(S)-(4-fluorophenyl)-[(2R)-oxolan-2-yl]methyl]-3-(1-methylpiperidin-4-yl)urea
CID 94666700
1-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3-(1-methylpiperidin-4-yl)urea
CID 75416372
N-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-1H-pyrazole-5-carboxamide
CID 94633704
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(1H-pyrazol-4-yl)urea
CID 94666591
N-[(4-fluorophenyl)-(oxolan-2-yl)methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 75479531
1-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)-(oxolan-2-yl)methyl]urea
CID 60544021

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The IUPAC name of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea (CID 94666682) is 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea.
What is the SMILES notation for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The canonical SMILES for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea is O=C(NCCn1ccnc1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1.
What is the InChIKey of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
The InChIKey is IMJNKXHBNUXNDL-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21FN4O2/c18-14-5-3-13(4-6-14)16(15-2-1-11-24-15)21-17(23)20-8-10-22-9-7-19-12-22/h3-7,9,12,15-16H,1-2,8,10-11H2,(H2,20,21,23)/t15-,16+/m0/s1.
What are the key properties of 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea?
1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea has a molecular weight of 332.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-fluorophenyl)-[(2S)-oxolan-2-yl]methyl]-3-(2-imidazol-1-ylethyl)urea is sourced from PubChem (CID 94666682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).