1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea

C28H39F2N3O3 — CID 118311331

IUPAC1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea
SMILESCC(C)(O)CCNC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(C)(O)CF)cc3)CC2)cc1F
InChIInChI=1S/C28H39F2N3O3/c1-27(2,35)12-13-31-26(34)32-25-9-6-22(17-24(25)30)16-20-10-14-33(15-11-20)18-21-4-7-23(8-5-21)28(3,36)19-29/h4-9,17,20,35-36H,10-16,18-19H2,1-3H3,(H2,31,32,34)
InChIKeyCXLDKAQOJWVXDN-UHFFFAOYSA-N
MW503.63 g/mol
LogP4.74
Rot. Bonds10

About 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea

1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea (PubChem CID 118311331) has the molecular formula C28H39F2N3O3 and a molecular weight of 503.63 g/mol. Its IUPAC name is 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea.

Molecular Properties

Compound Name1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea
PubChem CID118311331
Molecular FormulaC28H39F2N3O3
Molecular Weight503.63 g/mol
Exact Mass503.30
IUPAC Name1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea
SMILESCC(C)(O)CCNC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(C)(O)CF)cc3)CC2)cc1F
InChIInChI=1S/C28H39F2N3O3/c1-27(2,35)12-13-31-26(34)32-25-9-6-22(17-24(25)30)16-20-10-14-33(15-11-20)18-21-4-7-23(8-5-21)28(3,36)19-29/h4-9,17,20,35-36H,10-16,18-19H2,1-3H3,(H2,31,32,34)
InChIKeyCXLDKAQOJWVXDN-UHFFFAOYSA-N
XLogP4.74
TPSA84.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.63
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-fluoro-2-hydroxypropyl)urea
CID 118311332
1-(1-amino-3-oxobutylidene)-3-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
CID 123588380
1-[2-fluoro-4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-pyrimidin-4-ylurea
CID 52919310
1-(2,3-dihydroxypropyl)-3-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]urea
CID 88898164
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
1-[3-[(4-benzylpiperidin-1-yl)methyl]phenyl]-3-[2-(4-fluorophenyl)ethyl]urea
CID 23497310
1-(2,4-difluorophenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 15989563
1-(1-benzylpiperidin-4-yl)-3-(2,4-difluorophenyl)urea
CID 972217
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(1-oxothian-4-yl)urea
CID 44512396
1-[2-fluoro-4-[4-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperazine-1-carbonyl]phenyl]-3-(thian-4-yl)urea
CID 87253463
4-[(4-benzylpiperidin-1-yl)methyl]-N-(2,4-dimethylphenyl)benzamide
CID 1364318
1-[2-(1-benzylpiperidin-4-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 10044752

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea?
The IUPAC name of 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea (CID 118311331) is 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea.
What is the SMILES notation for 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea?
The canonical SMILES for 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea is CC(C)(O)CCNC(=O)Nc1ccc(CC2CCN(Cc3ccc(C(C)(O)CF)cc3)CC2)cc1F.
What is the InChIKey of 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea?
The InChIKey is CXLDKAQOJWVXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F2N3O3/c1-27(2,35)12-13-31-26(34)32-25-9-6-22(17-24(25)30)16-20-10-14-33(15-11-20)18-21-4-7-23(8-5-21)28(3,36)19-29/h4-9,17,20,35-36H,10-16,18-19H2,1-3H3,(H2,31,32,34).
What are the key properties of 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea?
1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea has a molecular weight of 503.63 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[[1-[[4-(1-fluoro-2-hydroxypropan-2-yl)phenyl]methyl]piperidin-4-yl]methyl]phenyl]-3-(3-hydroxy-3-methylbutyl)urea is sourced from PubChem (CID 118311331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).