cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one

C27H33FN2O2 — CID 59691748

IUPACcis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one
SMILESO=C1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NCC(=O)c2ccccc2)C1
InChIInChI=1S/C27H33FN2O2/c28-24-11-8-20(9-12-24)15-21-5-4-14-30(18-21)19-23-10-13-25(31)16-26(23)29-17-27(32)22-6-2-1-3-7-22/h1-3,6-9,11-12,21,23,26,29H,4-5,10,13-19H2/t21-,23-,26+/m0/s1
InChIKeyASCGOCGCWOMHMJ-RZPFDVGOSA-N
MW436.57 g/mol
LogP4.29
Rot. Bonds8

About cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one

cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one (PubChem CID 59691748) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one
PubChem CID59691748
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Namecis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one
SMILESO=C1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NCC(=O)c2ccccc2)C1
InChIInChI=1S/C27H33FN2O2/c28-24-11-8-20(9-12-24)15-21-5-4-14-30(18-21)19-23-10-13-25(31)16-26(23)29-17-27(32)22-6-2-1-3-7-22/h1-3,6-9,11-12,21,23,26,29H,4-5,10,13-19H2/t21-,23-,26+/m0/s1
InChIKeyASCGOCGCWOMHMJ-RZPFDVGOSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(cyclohexylmethyl)-3-[(4-fluorophenyl)methyl]piperidine
CID 142103479
1-(3-acetylphenyl)-1-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
CID 87214971
N-[(1R,3S,4R)-4-amino-3-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]-N-methylacetamide
CID 59691729
(3S)-3-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]piperidine
CID 141046159
3-[(4-fluorophenyl)methyl]cyclohexan-1-one
CID 13439748
1-(3-acetylphenyl)-3-[3-[3-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]urea
CID 22393401
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979636
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclopropanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979638
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(cyclobutanecarbonyl)-4-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87978533
1-(3-acetylphenyl)-3-[4-fluoro-2-[[3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]oxan-3-yl]urea
CID 75184826
3-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]benzoic acid
CID 120691977
1-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-[(3R,4S)-1-(2-fluoroethyl)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]piperidin-3-yl]urea
CID 87979836

Frequently Asked Questions

What is the IUPAC name of cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one?
The IUPAC name of cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one (CID 59691748) is cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one.
What is the SMILES notation for cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one?
The canonical SMILES for cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one is O=C1CC[C@@H](CN2CCC[C@@H](Cc3ccc(F)cc3)C2)[C@H](NCC(=O)c2ccccc2)C1.
What is the InChIKey of cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one?
The InChIKey is ASCGOCGCWOMHMJ-RZPFDVGOSA-N. The full InChI is InChI=1S/C27H33FN2O2/c28-24-11-8-20(9-12-24)15-21-5-4-14-30(18-21)19-23-10-13-25(31)16-26(23)29-17-27(32)22-6-2-1-3-7-22/h1-3,6-9,11-12,21,23,26,29H,4-5,10,13-19H2/t21-,23-,26+/m0/s1.
What are the key properties of cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one?
cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one has a molecular weight of 436.57 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3R,4S)-4-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenacylamino)cyclohexan-1-one is sourced from PubChem (CID 59691748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).