(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide

C20H31FN3O+ — CID 2565316

IUPAC(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NCC1CCCCC1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyUAROLSAJBWOGHU-MRXNPFEDSA-O
MW348.49 g/mol
LogP1.62
Rot. Bonds5

About (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide

(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 2565316) has the molecular formula C20H31FN3O+ and a molecular weight of 348.49 g/mol. Its IUPAC name is (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
PubChem CID2565316
Molecular FormulaC20H31FN3O+
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@H](C(=O)NCC1CCCCC1)[NH+]1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H30FN3O/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyUAROLSAJBWOGHU-MRXNPFEDSA-O
XLogP1.62
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810
(2S)-N-(cyclohexylmethyl)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8018048
3-cyclohexyl-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-1-one chloride
CID 110184358
2-(cyclopropylmethylamino)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826997
(2R)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9249294
(2S)-N-(cyclohexylcarbamoyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528570
(2R)-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9445018
(2S)-2-[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-N-(cyclohexylmethyl)propanamide
CID 9336897
methyl 3-[4-(2-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 60649342
(2S)-N-[(2-chlorophenyl)methyl]-2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]propanamide
CID 9444970
N-(cyclohexylmethyl)-2-[4-(2-methylpropanoylamino)piperidin-1-yl]benzamide
CID 42848215
(2S)-2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-N-[(4-fluorophenyl)methyl]propanamide
CID 9430403

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide (CID 2565316) is (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide is C[C@H](C(=O)NCC1CCCCC1)[NH+]1CCN(c2ccccc2F)CC1.
What is the InChIKey of (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is UAROLSAJBWOGHU-MRXNPFEDSA-O. The full InChI is InChI=1S/C20H30FN3O/c1-16(20(25)22-15-17-7-3-2-4-8-17)23-11-13-24(14-12-23)19-10-6-5-9-18(19)21/h5-6,9-10,16-17H,2-4,7-8,11-15H2,1H3,(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide?
(2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 348.49 g/mol, XLogP of 1.62, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2565316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).