1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea

C21H25F4N5O4 — CID 171091514

IUPAC1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
SMILESCc1nc(N2C[C@@H](CO)C[C@@H](N(C(=O)NCc3ccc(OC(F)(F)F)cc3F)C3CC3)C2)no1
InChIInChI=1S/C21H25F4N5O4/c1-12-27-19(28-34-12)29-9-13(11-31)6-16(10-29)30(15-3-4-15)20(32)26-8-14-2-5-17(7-18(14)22)33-21(23,24)25/h2,5,7,13,15-16,31H,3-4,6,8-11H2,1H3,(H,26,32)/t13-,16+/m0/s1
InChIKeyNYJCDNWUDGPYQW-XJKSGUPXSA-N
MW487.45 g/mol
LogP2.98
Rot. Bonds7

About 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea

1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea (PubChem CID 171091514) has the molecular formula C21H25F4N5O4 and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
PubChem CID171091514
Molecular FormulaC21H25F4N5O4
Molecular Weight487.45 g/mol
Exact Mass487.18
IUPAC Name1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea
SMILESCc1nc(N2C[C@@H](CO)C[C@@H](N(C(=O)NCc3ccc(OC(F)(F)F)cc3F)C3CC3)C2)no1
InChIInChI=1S/C21H25F4N5O4/c1-12-27-19(28-34-12)29-9-13(11-31)6-16(10-29)30(15-3-4-15)20(32)26-8-14-2-5-17(7-18(14)22)33-21(23,24)25/h2,5,7,13,15-16,31H,3-4,6,8-11H2,1H3,(H,26,32)/t13-,16+/m0/s1
InChIKeyNYJCDNWUDGPYQW-XJKSGUPXSA-N
XLogP2.98
TPSA103.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(1,3,4-oxadiazol-2-yl)piperidin-3-yl]urea
CID 171091439
ethane;methyl (1Z)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)piperidine-1-carbohydrazonate
CID 171091707
amino 3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(hydroxymethyl)-N-methylpiperidine-1-carboximidate
CID 171091769
3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxyethyl)-N-methylpiperidine-1-carboxamide
CID 171091674
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-[2-(dimethylamino)-2-oxoethyl]-N-methylpiperidine-1-carboxamide
CID 171091815
1-[(3R,5R)-1-acetyl-5-(cyanomethyl)piperidin-3-yl]-1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea
CID 171091974
(3S,5R)-3-(acetamidomethyl)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-methylpiperidine-1-carboxamide
CID 171091745
(4R)-4-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-2-azabicyclo[4.1.0]heptane-2-carboxamide
CID 170731732
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl]methyl benzoate
CID 171091453
(3R,5R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-hydroxy-N-methylpiperidine-1-carboxamide;3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-5-(2-hydroxypropan-2-yl)-N-methylpiperidine-1-carboxamide
CID 171091653
(3R)-3-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-N-(2-hydroxyethyl)piperidine-1-carboxamide
CID 165120152
[(3S,5R)-5-[cyclopropyl-[[2-fluoro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]amino]-1-(methylcarbamoyl)piperidin-3-yl] 2-methylpropanoate
CID 171091878

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea?
The IUPAC name of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea (CID 171091514) is 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea is Cc1nc(N2C[C@@H](CO)C[C@@H](N(C(=O)NCc3ccc(OC(F)(F)F)cc3F)C3CC3)C2)no1.
What is the InChIKey of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea?
The InChIKey is NYJCDNWUDGPYQW-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H25F4N5O4/c1-12-27-19(28-34-12)29-9-13(11-31)6-16(10-29)30(15-3-4-15)20(32)26-8-14-2-5-17(7-18(14)22)33-21(23,24)25/h2,5,7,13,15-16,31H,3-4,6,8-11H2,1H3,(H,26,32)/t13-,16+/m0/s1.
What are the key properties of 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea?
1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea has a molecular weight of 487.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]-1-[(3R,5S)-5-(hydroxymethyl)-1-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-3-yl]urea is sourced from PubChem (CID 171091514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).