(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

C19H28FN3O2 — CID 126432194

IUPAC(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(F)cc1CNC(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C19H28FN3O2/c1-14-2-5-17(20)10-16(14)11-21-19(25)23-8-7-22(12-15-3-4-15)18(13-23)6-9-24/h2,5,10,15,18,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyBDJYZTKHHVWRJB-SFHVURJKSA-N
MW349.45 g/mol
LogP2.12
Rot. Bonds6

About (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide

(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide (PubChem CID 126432194) has the molecular formula C19H28FN3O2 and a molecular weight of 349.45 g/mol. Its IUPAC name is (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
PubChem CID126432194
Molecular FormulaC19H28FN3O2
Molecular Weight349.45 g/mol
Exact Mass349.22
IUPAC Name(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
SMILESCc1ccc(F)cc1CNC(=O)N1CCN(CC2CC2)[C@@H](CCO)C1
InChIInChI=1S/C19H28FN3O2/c1-14-2-5-17(20)10-16(14)11-21-19(25)23-8-7-22(12-15-3-4-15)18(13-23)6-9-24/h2,5,10,15,18,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t18-/m0/s1
InChIKeyBDJYZTKHHVWRJB-SFHVURJKSA-N
XLogP2.12
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopropylmethyl)-N-[2-(3,4-dimethylphenoxy)ethyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 121495181
2-(2-chloro-4-fluorophenyl)-1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 91790650
(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)-N-(2-pyrazol-1-ylethyl)piperazine-1-carboxamide
CID 126451762
(3R)-4-(cyclopropylmethyl)-N-(4-ethylsulfanylphenyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 97444820
N-(3-cyanophenyl)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazine-1-carboxamide
CID 72904530
N-[(2-bromo-5-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111443782
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 95894255
2-[(3S)-4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-N-(2-fluoro-5-methylphenyl)acetamide
CID 124753533
2-[(2R)-1-(cyclohexylmethyl)-4-[(2,4-difluorophenyl)methyl]piperazin-2-yl]ethanol
CID 29151142
1-[4-(cyclopropylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 91783232
1-[4-[(5-fluoro-2-methylphenyl)methylamino]piperidin-1-yl]ethanone
CID 103943635
1-[(2,5-difluorophenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 63791734

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The IUPAC name of (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide (CID 126432194) is (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide is Cc1ccc(F)cc1CNC(=O)N1CCN(CC2CC2)[C@@H](CCO)C1.
What is the InChIKey of (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
The InChIKey is BDJYZTKHHVWRJB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H28FN3O2/c1-14-2-5-17(20)10-16(14)11-21-19(25)23-8-7-22(12-15-3-4-15)18(13-23)6-9-24/h2,5,10,15,18,24H,3-4,6-9,11-13H2,1H3,(H,21,25)/t18-/m0/s1.
What are the key properties of (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide?
(3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide has a molecular weight of 349.45 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(cyclopropylmethyl)-N-[(5-fluoro-2-methylphenyl)methyl]-3-(2-hydroxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 126432194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).