(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide

C26H35FN4O2 — CID 56856819

IUPAC(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)CN(Cc3ccc(O)cc3)C2)CC1
InChIInChI=1S/C26H35FN4O2/c1-29-10-12-30(13-11-29)17-22-14-23(26(33)28-15-20-2-6-24(27)7-3-20)19-31(18-22)16-21-4-8-25(32)9-5-21/h2-9,22-23,32H,10-19H2,1H3,(H,28,33)/t22-,23-/m1/s1
InChIKeyYAZQMKDAOQNWKK-DHIUTWEWSA-N
MW454.59 g/mol
LogP2.53
Rot. Bonds7

About (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide

(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide (PubChem CID 56856819) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
PubChem CID56856819
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide
SMILESCN1CCN(C[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)CN(Cc3ccc(O)cc3)C2)CC1
InChIInChI=1S/C26H35FN4O2/c1-29-10-12-30(13-11-29)17-22-14-23(26(33)28-15-20-2-6-24(27)7-3-20)19-31(18-22)16-21-4-8-25(32)9-5-21/h2-9,22-23,32H,10-19H2,1H3,(H,28,33)/t22-,23-/m1/s1
InChIKeyYAZQMKDAOQNWKK-DHIUTWEWSA-N
XLogP2.53
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide (CID 56856819) is (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide is CN1CCN(C[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)CN(Cc3ccc(O)cc3)C2)CC1.
What is the InChIKey of (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide?
The InChIKey is YAZQMKDAOQNWKK-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-29-10-12-30(13-11-29)17-22-14-23(26(33)28-15-20-2-6-24(27)7-3-20)19-31(18-22)16-21-4-8-25(32)9-5-21/h2-9,22-23,32H,10-19H2,1H3,(H,28,33)/t22-,23-/m1/s1.
What are the key properties of (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide?
(3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-5-[(4-methylpiperazin-1-yl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 56856819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).