(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide

C19H28FN3O2 — CID 72895815

IUPAC(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H28FN3O2/c20-18-7-3-2-6-15(18)10-21-19(25)23-12-16(17(13-23)14-24)11-22-8-4-1-5-9-22/h2-3,6-7,16-17,24H,1,4-5,8-14H2,(H,21,25)/t16-,17-/m1/s1
InChIKeyZWPDUSLYXMDBFQ-IAGOWNOFSA-N
MW349.45 g/mol
LogP2.06
Rot. Bonds5

About (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide

(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 72895815) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID72895815
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCc1ccccc1F)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C19H28FN3O2/c20-18-7-3-2-6-15(18)10-21-19(25)23-12-16(17(13-23)14-24)11-22-8-4-1-5-9-22/h2-3,6-7,16-17,24H,1,4-5,8-14H2,(H,21,25)/t16-,17-/m1/s1
InChIKeyZWPDUSLYXMDBFQ-IAGOWNOFSA-N
XLogP2.06
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluorophenyl)methyl]piperidine-1-carboxamide
CID 108897499
1-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-chlorophenyl)ethanone
CID 70738669
2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N-[(2-fluorophenyl)methyl]-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105421
4-cyclopentyl-N-[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 38947749
1-[(2-fluorophenyl)methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63719531
N-[(2-fluorophenyl)methyl]-2-oxo-2-piperidin-1-ylacetamide
CID 108517300
2-[1-[(2-fluorophenyl)methylcarbamoyl]piperidin-3-yl]acetic acid
CID 62689801
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
N-[(2-fluorophenyl)methyl]-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60672266
2-(4-fluoro-3-methylphenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 72877636

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide (CID 72895815) is (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(NCc1ccccc1F)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is ZWPDUSLYXMDBFQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H28FN3O2/c20-18-7-3-2-6-15(18)10-21-19(25)23-12-16(17(13-23)14-24)11-22-8-4-1-5-9-22/h2-3,6-7,16-17,24H,1,4-5,8-14H2,(H,21,25)/t16-,17-/m1/s1.
What are the key properties of (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide?
(3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 72895815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).