[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone

C17H22ClFN2O — CID 96513568

IUPAC[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H22ClFN2O/c1-11-10-21(17(22)13-3-4-13)7-6-16(11)20-9-12-2-5-14(18)15(19)8-12/h2,5,8,11,13,16,20H,3-4,6-7,9-10H2,1H3/t11-,16+/m0/s1
InChIKeyRNIYGYSAPFHTLF-MEDUHNTESA-N
MW324.83 g/mol
LogP3.22
Rot. Bonds4

About [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone

[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone (PubChem CID 96513568) has the molecular formula C17H22ClFN2O and a molecular weight of 324.83 g/mol. Its IUPAC name is [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
PubChem CID96513568
Molecular FormulaC17H22ClFN2O
Molecular Weight324.83 g/mol
Exact Mass324.14
IUPAC Name[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
SMILESC[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(Cl)c(F)c1
InChIInChI=1S/C17H22ClFN2O/c1-11-10-21(17(22)13-3-4-13)7-6-16(11)20-9-12-2-5-14(18)15(19)8-12/h2,5,8,11,13,16,20H,3-4,6-7,9-10H2,1H3/t11-,16+/m0/s1
InChIKeyRNIYGYSAPFHTLF-MEDUHNTESA-N
XLogP3.22
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-4-[(2-chlorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone
CID 96513589
1-[(3S,4S)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-ethylpiperidin-1-yl]propan-1-one
CID 97097376
cyclopropyl-[(3S,4R)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-methylpiperidin-1-yl]methanone
CID 97024600
cyclopropyl-[(3R,4R)-3-methyl-4-[[3-(trifluoromethyl)phenyl]methylamino]piperidin-1-yl]methanone
CID 96513611
cyclopropyl-[(3R,4R)-4-[(4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97024595
cyclopropyl-[(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 97029688
1-[4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]propan-1-one
CID 71927531
1-[(3R,4R)-4-[(3-fluoro-4-methoxyphenyl)methylamino]-3-methylpiperidin-1-yl]ethanone
CID 97024559
cyclopropyl-[(3R,4R)-3-methyl-4-[(4-propoxyphenyl)methylamino]piperidin-1-yl]methanone
CID 97027957
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994116
cyclopropyl-[4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 71927472
cyclopropyl-[(3R,4S)-4-[(5-fluoro-1-benzofuran-2-yl)methylamino]-3-methylpiperidin-1-yl]methanone
CID 96513650

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone (CID 96513568) is [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone is C[C@H]1CN(C(=O)C2CC2)CC[C@H]1NCc1ccc(Cl)c(F)c1.
What is the InChIKey of [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
The InChIKey is RNIYGYSAPFHTLF-MEDUHNTESA-N. The full InChI is InChI=1S/C17H22ClFN2O/c1-11-10-21(17(22)13-3-4-13)7-6-16(11)20-9-12-2-5-14(18)15(19)8-12/h2,5,8,11,13,16,20H,3-4,6-7,9-10H2,1H3/t11-,16+/m0/s1.
What are the key properties of [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone?
[(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone has a molecular weight of 324.83 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-[(4-chloro-3-fluorophenyl)methylamino]-3-methylpiperidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 96513568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).