1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea

C27H34FN5O — CID 174391941

IUPAC1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea
SMILESNC(=O)N(c1ccc2[nH]ncc2c1)[C@@H]1CCCC[C@H]1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H34FN5O/c28-23-7-5-19(6-8-23)15-20-11-13-32(14-12-20)18-21-3-1-2-4-26(21)33(27(29)34)24-9-10-25-22(16-24)17-30-31-25/h5-10,16-17,20-21,26H,1-4,11-15,18H2,(H2,29,34)(H,30,31)/t21-,26+/m0/s1
InChIKeyLNHSZVIQNGVLQE-HFZDXXHNSA-N
MW463.60 g/mol
LogP5.10
Rot. Bonds6

About 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea

1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea (PubChem CID 174391941) has the molecular formula C27H34FN5O and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea
PubChem CID174391941
Molecular FormulaC27H34FN5O
Molecular Weight463.60 g/mol
Exact Mass463.27
IUPAC Name1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea
SMILESNC(=O)N(c1ccc2[nH]ncc2c1)[C@@H]1CCCC[C@H]1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H34FN5O/c28-23-7-5-19(6-8-23)15-20-11-13-32(14-12-20)18-21-3-1-2-4-26(21)33(27(29)34)24-9-10-25-22(16-24)17-30-31-25/h5-10,16-17,20-21,26H,1-4,11-15,18H2,(H2,29,34)(H,30,31)/t21-,26+/m0/s1
InChIKeyLNHSZVIQNGVLQE-HFZDXXHNSA-N
XLogP5.10
TPSA78.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.60
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 87214971
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-(1H-indazol-5-ylamino)ethanone
CID 69099976
1-[(4S)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-2-(oxan-4-yl)ethanone
CID 125016324
1-(cyclohexylmethyl)-4-[(4-fluorophenyl)methyl]piperidine;ethane
CID 142001258
N-[4-[[3-(1H-indazol-5-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 59159232
cis-(1R,2S)-2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-amine
CID 131851979
2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 62610935
[(4R)-4-(1H-indazol-5-ylmethyl)azepan-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 125003659
(4-benzylpiperidin-1-yl)-(1H-indazol-6-yl)methanone
CID 46341627
2-[3-[[(3S)-3-(1H-indazol-5-ylmethyl)piperidin-1-yl]methyl]phenoxy]acetamide
CID 59159110
1-(3-acetylphenyl)-3-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 11465468
5-[[(3R)-1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-1H-indazole
CID 59159138

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea?
The IUPAC name of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea (CID 174391941) is 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea.
What is the SMILES notation for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea?
The canonical SMILES for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea is NC(=O)N(c1ccc2[nH]ncc2c1)[C@@H]1CCCC[C@H]1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea?
The InChIKey is LNHSZVIQNGVLQE-HFZDXXHNSA-N. The full InChI is InChI=1S/C27H34FN5O/c28-23-7-5-19(6-8-23)15-20-11-13-32(14-12-20)18-21-3-1-2-4-26(21)33(27(29)34)24-9-10-25-22(16-24)17-30-31-25/h5-10,16-17,20-21,26H,1-4,11-15,18H2,(H2,29,34)(H,30,31)/t21-,26+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea?
1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea has a molecular weight of 463.60 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-1-(1H-indazol-5-yl)urea is sourced from PubChem (CID 174391941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).