3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea

C21H25ClF2N4O2 — CID 171644340

IUPAC3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2CC(F)(F)C2)C1
InChIInChI=1S/C21H25ClF2N4O2/c1-27(17-3-2-6-28(12-17)19(29)14-9-21(23,24)10-14)20(30)25-11-16-8-13-7-15(22)4-5-18(13)26-16/h4-5,7-8,14,17,26H,2-3,6,9-12H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyAMUAVDVBYSZYRC-QGZVFWFLSA-N
MW438.91 g/mol
LogP4.00
Rot. Bonds4

About 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea (PubChem CID 171644340) has the molecular formula C21H25ClF2N4O2 and a molecular weight of 438.91 g/mol. Its IUPAC name is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea.

Molecular Properties

Compound Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
PubChem CID171644340
Molecular FormulaC21H25ClF2N4O2
Molecular Weight438.91 g/mol
Exact Mass438.16
IUPAC Name3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
SMILESCN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2CC(F)(F)C2)C1
InChIInChI=1S/C21H25ClF2N4O2/c1-27(17-3-2-6-28(12-17)19(29)14-9-21(23,24)10-14)20(30)25-11-16-8-13-7-15(22)4-5-18(13)26-16/h4-5,7-8,14,17,26H,2-3,6,9-12H2,1H3,(H,25,30)/t17-/m1/s1
InChIKeyAMUAVDVBYSZYRC-QGZVFWFLSA-N
XLogP4.00
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.91
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1-methylurea
CID 171644198
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(1-methylazetidine-3-carbonyl)piperidin-3-yl]urea
CID 171644204
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(3-oxocyclopentanecarbonyl)piperidin-3-yl]urea
CID 171643945
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(pyridazine-4-carbonyl)piperidin-3-yl]urea
CID 171644630
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-(oxolane-2-carbonyl)piperidin-3-yl]urea
CID 171644600
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644210
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(2,3-dihydroxypropanoyl)piperidin-3-yl]-1-methylurea
CID 171644500
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(morpholine-3-carbonyl)piperidin-3-yl]urea
CID 171644261
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]urea
CID 171644436
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-[1-(2,2,2-trifluoroethyl)pyrazole-3-carbonyl]piperidin-3-yl]urea
CID 171644684
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[1-[2-(2-oxo-1-pyridinyl)acetyl]piperidin-3-yl]urea
CID 171644243
3-[(5-chloro-1H-indol-2-yl)methyl]-1-methyl-1-[(3R)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]urea
CID 171644480

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea?
The IUPAC name of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea (CID 171644340) is 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea.
What is the SMILES notation for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea?
The canonical SMILES for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea is CN(C(=O)NCc1cc2cc(Cl)ccc2[nH]1)[C@@H]1CCCN(C(=O)C2CC(F)(F)C2)C1.
What is the InChIKey of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea?
The InChIKey is AMUAVDVBYSZYRC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25ClF2N4O2/c1-27(17-3-2-6-28(12-17)19(29)14-9-21(23,24)10-14)20(30)25-11-16-8-13-7-15(22)4-5-18(13)26-16/h4-5,7-8,14,17,26H,2-3,6,9-12H2,1H3,(H,25,30)/t17-/m1/s1.
What are the key properties of 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea?
3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea has a molecular weight of 438.91 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-1H-indol-2-yl)methyl]-1-[(3R)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-3-yl]-1-methylurea is sourced from PubChem (CID 171644340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).