acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

C27H37N3O6 — CID 171330415

IUPACacetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC(=O)O.CC(=O)O.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H29N3O2.2C2H4O2/c27-21-16-24-13-12-23(21,20-6-2-1-3-7-20)25-22(28)19-10-8-18(9-11-19)17-26-14-4-5-15-26;2*1-2(3)4/h1-3,6-11,21,24,27H,4-5,12-17H2,(H,25,28);2*1H3,(H,3,4)/t21-,23+;;/m1../s1
InChIKeyWSVROXRRUZBOKD-RQTGTWPESA-N
MW499.61 g/mol
LogP2.44
Rot. Bonds5

About acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide

acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 171330415) has the molecular formula C27H37N3O6 and a molecular weight of 499.61 g/mol. Its IUPAC name is acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound Nameacetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID171330415
Molecular FormulaC27H37N3O6
Molecular Weight499.61 g/mol
Exact Mass499.27
IUPAC Nameacetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide
SMILESCC(=O)O.CC(=O)O.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H29N3O2.2C2H4O2/c27-21-16-24-13-12-23(21,20-6-2-1-3-7-20)25-22(28)19-10-8-18(9-11-19)17-26-14-4-5-15-26;2*1-2(3)4/h1-3,6-11,21,24,27H,4-5,12-17H2,(H,25,28);2*1H3,(H,3,4)/t21-,23+;;/m1../s1
InChIKeyWSVROXRRUZBOKD-RQTGTWPESA-N
XLogP2.44
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 52.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3R,4R)-3-hydroxy-4-phenylpiperidin-4-yl]-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 171710361
[2-[[4-(azetidin-1-ylmethyl)benzoyl]amino]phenyl]carbamic acid
CID 135156525
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-3-methylimidazo[4,5-b]pyridine-7-carboxamide;hydrochloride
CID 171712960
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
acetic acid;8-[[4-(1,4,8,12-tetrazacyclopentadec-8-ylmethyl)phenyl]methyl]-1,4,8,12-tetrazacyclopentadecane;tetrahydrate;octahydrobromide
CID 54587637
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-pyrazol-1-ylbutanamide;hydrochloride
CID 171708084
N-[(2S)-4-phenylbutan-2-yl]-4-(piperidin-1-ylmethyl)benzamide
CID 41453775
N-cyclopropyl-4-(piperidin-1-ylmethyl)benzamide
CID 17407709
N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-3-(2-methoxyphenyl)propanamide;hydrochloride
CID 171712925
4-(azepan-1-ylmethyl)-N-(2-ethylphenyl)benzamide
CID 43919325
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide (CID 171330415) is acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is CC(=O)O.CC(=O)O.O=C(N[C@]1(c2ccccc2)CCNC[C@H]1O)c1ccc(CN2CCCC2)cc1.
What is the InChIKey of acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is WSVROXRRUZBOKD-RQTGTWPESA-N. The full InChI is InChI=1S/C23H29N3O2.2C2H4O2/c27-21-16-24-13-12-23(21,20-6-2-1-3-7-20)25-22(28)19-10-8-18(9-11-19)17-26-14-4-5-15-26;2*1-2(3)4/h1-3,6-11,21,24,27H,4-5,12-17H2,(H,25,28);2*1H3,(H,3,4)/t21-,23+;;/m1../s1.
What are the key properties of acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide?
acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 499.61 g/mol, XLogP of 2.44, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[(3R,4S)-3-hydroxy-4-phenylpiperidin-4-yl]-4-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 171330415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).