(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide

C21H31FN4O — CID 97067672

IUPAC(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C2C[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C21H31FN4O/c1-15(21(27)23-17-5-3-4-16(22)12-17)25-8-10-26(11-9-25)20-13-18-6-7-19(14-20)24(18)2/h3-5,12,15,18-20H,6-11,13-14H2,1-2H3,(H,23,27)/t15-,18-,19+,20?/m0/s1
InChIKeyUKBVRZMVHKMLKK-LATSOQNDSA-N
MW374.50 g/mol
LogP2.40
Rot. Bonds4

About (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide

(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide (PubChem CID 97067672) has the molecular formula C21H31FN4O and a molecular weight of 374.50 g/mol. Its IUPAC name is (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide
PubChem CID97067672
Molecular FormulaC21H31FN4O
Molecular Weight374.50 g/mol
Exact Mass374.25
IUPAC Name(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C2C[C@H]3CC[C@@H](C2)N3C)CC1
InChIInChI=1S/C21H31FN4O/c1-15(21(27)23-17-5-3-4-16(22)12-17)25-8-10-26(11-9-25)20-13-18-6-7-19(14-20)24(18)2/h3-5,12,15,18-20H,6-11,13-14H2,1-2H3,(H,23,27)/t15-,18-,19+,20?/m0/s1
InChIKeyUKBVRZMVHKMLKK-LATSOQNDSA-N
XLogP2.40
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide with MolForge

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Related Compounds

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2-(azepan-1-yl)-N-(3-fluorophenyl)propanamide
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(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
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(2R)-2-[4-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
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(2R)-2-[4-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]piperazin-1-yl]butanoic acid
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1-[1-(3-fluoroanilino)-1-oxopropan-2-yl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904283
2-[4-(2-amino-2-methylpropanoyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide
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2-[4-(2-aminoacetyl)piperazin-1-yl]-N-(3-fluorophenyl)propanamide;dihydrochloride
CID 119857266
(2S)-N-(3-fluorophenyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide (CID 97067672) is (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide is C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(C2C[C@H]3CC[C@@H](C2)N3C)CC1.
What is the InChIKey of (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide?
The InChIKey is UKBVRZMVHKMLKK-LATSOQNDSA-N. The full InChI is InChI=1S/C21H31FN4O/c1-15(21(27)23-17-5-3-4-16(22)12-17)25-8-10-26(11-9-25)20-13-18-6-7-19(14-20)24(18)2/h3-5,12,15,18-20H,6-11,13-14H2,1-2H3,(H,23,27)/t15-,18-,19+,20?/m0/s1.
What are the key properties of (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide?
(2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide has a molecular weight of 374.50 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-fluorophenyl)-2-[4-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]piperazin-1-yl]propanamide is sourced from PubChem (CID 97067672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).