3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

C18H24FN5O — CID 97223637

IUPAC3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)N[C@H](c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C18H24FN5O/c1-23(10-11-24-12-20-21-13-24)18(25)22-17(14-4-2-3-5-14)15-6-8-16(19)9-7-15/h6-9,12-14,17H,2-5,10-11H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyAALGQLXCTHBWNR-KRWDZBQOSA-N
MW345.42 g/mol
LogP2.99
Rot. Bonds6

About 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea

3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (PubChem CID 97223637) has the molecular formula C18H24FN5O and a molecular weight of 345.42 g/mol. Its IUPAC name is 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
PubChem CID97223637
Molecular FormulaC18H24FN5O
Molecular Weight345.42 g/mol
Exact Mass345.20
IUPAC Name3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea
SMILESCN(CCn1cnnc1)C(=O)N[C@H](c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C18H24FN5O/c1-23(10-11-24-12-20-21-13-24)18(25)22-17(14-4-2-3-5-14)15-6-8-16(19)9-7-15/h6-9,12-14,17H,2-5,10-11H2,1H3,(H,22,25)/t17-/m0/s1
InChIKeyAALGQLXCTHBWNR-KRWDZBQOSA-N
XLogP2.99
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclopropyl-(4-fluorophenyl)methyl]-1-(2-cyclopropyl-2-hydroxyethyl)-1-methylurea
CID 75379181
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CID 122000936
N-[cyclopentyl-(4-fluorophenyl)methyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]acetamide
CID 60509408
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(1-methylpyrazol-4-yl)propanamide
CID 94612179
1-tert-butyl-3-[cyclopentyl-(4-fluorophenyl)methyl]urea
CID 112840360
N-[(R)-cyclopentyl-(4-fluorophenyl)methyl]furan-2-carboxamide
CID 51951454
N-[cyclopentyl-(4-fluorophenyl)methyl]-2,2-dimethylmorpholine-4-carboxamide
CID 78892089
N-[cyclopentyl-(4-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119735348
N-[cyclopentyl-(4-fluorophenyl)methyl]-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111438322
N-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 51951535
N-[cyclopentyl-(4-fluorophenyl)methyl]-2H-triazolo[4,5-b]pyridine-5-carboxamide
CID 139002555
4-amino-N-[cyclopentyl-(4-fluorophenyl)methyl]-3-methoxybutanamide
CID 120589394

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The IUPAC name of 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea (CID 97223637) is 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea.
What is the SMILES notation for 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The canonical SMILES for 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is CN(CCn1cnnc1)C(=O)N[C@H](c1ccc(F)cc1)C1CCCC1.
What is the InChIKey of 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
The InChIKey is AALGQLXCTHBWNR-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H24FN5O/c1-23(10-11-24-12-20-21-13-24)18(25)22-17(14-4-2-3-5-14)15-6-8-16(19)9-7-15/h6-9,12-14,17H,2-5,10-11H2,1H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea?
3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea has a molecular weight of 345.42 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-cyclopentyl-(4-fluorophenyl)methyl]-1-methyl-1-[2-(1,2,4-triazol-4-yl)ethyl]urea is sourced from PubChem (CID 97223637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).