(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide

C21H27FN4O2 — CID 155438951

IUPAC(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1cccc(C(C)NC(=O)N2[C@H](C)CN(c3ccnc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C21H27FN4O2/c1-14-12-25(18-8-9-23-20(22)11-18)13-15(2)26(14)21(27)24-16(3)17-6-5-7-19(10-17)28-4/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)/t14-,15-,16?/m1/s1
InChIKeyJNEHVMMGEFOCOY-YGFGXBMJSA-N
MW386.47 g/mol
LogP3.60
Rot. Bonds4

About (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide

(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide (PubChem CID 155438951) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide
PubChem CID155438951
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide
SMILESCOc1cccc(C(C)NC(=O)N2[C@H](C)CN(c3ccnc(F)c3)C[C@H]2C)c1
InChIInChI=1S/C21H27FN4O2/c1-14-12-25(18-8-9-23-20(22)11-18)13-15(2)26(14)21(27)24-16(3)17-6-5-7-19(10-17)28-4/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)/t14-,15-,16?/m1/s1
InChIKeyJNEHVMMGEFOCOY-YGFGXBMJSA-N
XLogP3.60
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 166049417
(2R)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 155749520
(2S)-4-(3-fluoro-4-pyridinyl)-N-[(1R)-1-(3-methoxyphenyl)ethyl]-2-methylpiperazine-1-carboxamide
CID 166049471
N-[(1R)-1-(2-chloro-5-methoxyphenyl)ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
CID 174195184
N-[(1S)-1-(3-methoxyphenyl)ethyl]imidazole-1-carboxamide
CID 81373091
3-fluoro-N-[1-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 115645750
trans-(1R,2R)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716098
cis-(1R,2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 124716099
2-[1-(3-methoxyphenyl)ethylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978075
tert-butyl N-[(1S)-1-[4-[(3R)-1-(2-fluoro-4-pyridinyl)pyrrolidin-3-yl]oxyphenyl]ethyl]carbamate
CID 90315443
2-(cyclopropylmethylamino)-N-[1-(3-methoxyphenyl)ethyl]acetamide;hydrochloride
CID 119706579
tert-butyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 56955216

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide (CID 155438951) is (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide is COc1cccc(C(C)NC(=O)N2[C@H](C)CN(c3ccnc(F)c3)C[C@H]2C)c1.
What is the InChIKey of (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide?
The InChIKey is JNEHVMMGEFOCOY-YGFGXBMJSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-14-12-25(18-8-9-23-20(22)11-18)13-15(2)26(14)21(27)24-16(3)17-6-5-7-19(10-17)28-4/h5-11,14-16H,12-13H2,1-4H3,(H,24,27)/t14-,15-,16?/m1/s1.
What are the key properties of (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide?
(2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide has a molecular weight of 386.47 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-4-(2-fluoro-4-pyridinyl)-N-[1-(3-methoxyphenyl)ethyl]-2,6-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 155438951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).