(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol

C23H25FN2O2 — CID 174930155

IUPAC(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccc([C@@H]2CCN(c3ccn(Cc4ccc(F)cc4)c3)C[C@H]2O)cc1
InChIInChI=1S/C23H25FN2O2/c1-28-21-8-4-18(5-9-21)22-11-13-26(16-23(22)27)20-10-12-25(15-20)14-17-2-6-19(24)7-3-17/h2-10,12,15,22-23,27H,11,13-14,16H2,1H3/t22-,23+/m0/s1
InChIKeyWNUCIOJFJBXKCE-XZOQPEGZSA-N
MW380.46 g/mol
LogP4.04
Rot. Bonds5

About (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol

(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol (PubChem CID 174930155) has the molecular formula C23H25FN2O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
PubChem CID174930155
Molecular FormulaC23H25FN2O2
Molecular Weight380.46 g/mol
Exact Mass380.19
IUPAC Name(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
SMILESCOc1ccc([C@@H]2CCN(c3ccn(Cc4ccc(F)cc4)c3)C[C@H]2O)cc1
InChIInChI=1S/C23H25FN2O2/c1-28-21-8-4-18(5-9-21)22-11-13-26(16-23(22)27)20-10-12-25(15-20)14-17-2-6-19(24)7-3-17/h2-10,12,15,22-23,27H,11,13-14,16H2,1H3/t22-,23+/m0/s1
InChIKeyWNUCIOJFJBXKCE-XZOQPEGZSA-N
XLogP4.04
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-1-[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol
CID 174931072
[(3S,4R)-4-(4-fluorophenyl)-1-(4-methoxyphenyl)piperidin-3-yl]methanol
CID 11220784
1-[(4-fluorophenyl)methyl]-3-[(3S,4S)-3-hydroxy-4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidine-2-carbaldehyde
CID 174818502
(3R,4R)-1-benzyl-4-(4-methoxyphenyl)piperidin-3-ol
CID 118207526
[(3R,3aR,7aS)-5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-cyclobutylmethanone
CID 92596509
4-(4-methoxyphenyl)-1-(pyridin-3-ylmethyl)piperidin-3-ol
CID 649162
4-(4-fluorophenyl)-2-(4-methoxyphenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 19079853
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
(3S,4S)-4-(4-fluorophenyl)-1-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]piperidin-3-ol
CID 50959319
4-(4-methoxyphenyl)-1-prop-2-ynylpiperidin-3-ol
CID 3231134
4-[[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]methyl]-N-methylbenzenesulfonamide
CID 50982110
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol?
The IUPAC name of (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol (CID 174930155) is (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol.
What is the SMILES notation for (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol?
The canonical SMILES for (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol is COc1ccc([C@@H]2CCN(c3ccn(Cc4ccc(F)cc4)c3)C[C@H]2O)cc1.
What is the InChIKey of (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol?
The InChIKey is WNUCIOJFJBXKCE-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H25FN2O2/c1-28-21-8-4-18(5-9-21)22-11-13-26(16-23(22)27)20-10-12-25(15-20)14-17-2-6-19(24)7-3-17/h2-10,12,15,22-23,27H,11,13-14,16H2,1H3/t22-,23+/m0/s1.
What are the key properties of (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol?
(3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol has a molecular weight of 380.46 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-4-(4-methoxyphenyl)piperidin-3-ol is sourced from PubChem (CID 174930155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).