1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C18H22F3N3O4 — CID 25338255

IUPAC1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C18H22F3N3O4/c19-18(20,21)10-4-3-5-11(8-10)22-17(26)23-13-12-9-27-16(28-12)14(15(13)25)24-6-1-2-7-24/h3-5,8,12-16,25H,1-2,6-7,9H2,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1
InChIKeySXSPWVXQMRGSGU-DGXTUMSLSA-N
MW401.39 g/mol
LogP1.78
Rot. Bonds3

About 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 25338255) has the molecular formula C18H22F3N3O4 and a molecular weight of 401.39 g/mol. Its IUPAC name is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID25338255
Molecular FormulaC18H22F3N3O4
Molecular Weight401.39 g/mol
Exact Mass401.16
IUPAC Name1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2
InChIInChI=1S/C18H22F3N3O4/c19-18(20,21)10-4-3-5-11(8-10)22-17(26)23-13-12-9-27-16(28-12)14(15(13)25)24-6-1-2-7-24/h3-5,8,12-16,25H,1-2,6-7,9H2,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1
InChIKeySXSPWVXQMRGSGU-DGXTUMSLSA-N
XLogP1.78
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25317485
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 28960312
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 45360554
1-[(3S,3aR,6R,6aS)-6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11883302
[(3S,3aR,6R,6aS)-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] N-phenylcarbamate
CID 11883335
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11911837
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314288
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314424
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-fluorophenyl)urea
CID 25314512
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314733
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314933
1-(4-fluorophenyl)-3-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]urea
CID 25314942

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 25338255) is 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(Nc1cccc(C(F)(F)F)c1)N[C@H]1[C@H](O)[C@@H](N2CCCC2)[C@@H]2OC[C@H]1O2.
What is the InChIKey of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is SXSPWVXQMRGSGU-DGXTUMSLSA-N. The full InChI is InChI=1S/C18H22F3N3O4/c19-18(20,21)10-4-3-5-11(8-10)22-17(26)23-13-12-9-27-16(28-12)14(15(13)25)24-6-1-2-7-24/h3-5,8,12-16,25H,1-2,6-7,9H2,(H2,22,23,26)/t12-,13-,14-,15+,16-/m1/s1.
What are the key properties of 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 401.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 25338255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).