cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine

C18H20ClFN2 — CID 86698384

IUPACcis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClFN2/c1-12(13-3-2-4-16(19)9-13)22-17-7-5-14(10-17)15-6-8-18(20)21-11-15/h2-4,6,8-9,11-12,14,17,22H,5,7,10H2,1H3/t12-,14-,17+/m1/s1
InChIKeyDRSLHQNNHKEVFA-MRRJBJDNSA-N
MW318.82 g/mol
LogP4.86
Rot. Bonds4

About cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine

cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine (PubChem CID 86698384) has the molecular formula C18H20ClFN2 and a molecular weight of 318.82 g/mol. Its IUPAC name is cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
PubChem CID86698384
Molecular FormulaC18H20ClFN2
Molecular Weight318.82 g/mol
Exact Mass318.13
IUPAC Namecis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
SMILESC[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H20ClFN2/c1-12(13-3-2-4-16(19)9-13)22-17-7-5-14(10-17)15-6-8-18(20)21-11-15/h2-4,6,8-9,11-12,14,17,22H,5,7,10H2,1H3/t12-,14-,17+/m1/s1
InChIKeyDRSLHQNNHKEVFA-MRRJBJDNSA-N
XLogP4.86
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.82
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cis-(1S,3R)-N-[(1R)-1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 67814910
N-[1-(1,3-benzodioxol-4-yl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 77360457
N-[1-(3-chlorophenyl)ethyl]-3-(3-fluorophenyl)cyclobutan-1-amine
CID 43634212
N-[(1S)-1-(3-chlorophenyl)ethyl]-3-cyclopropylcyclohexan-1-amine
CID 81366711
N-[1-(3-chlorophenyl)ethyl]-6-fluoropyridin-3-amine
CID 114052686
4-[(1S)-3-[[(1R)-1-(3-chlorophenyl)ethyl]amino]cyclopentyl]-N-(cyanomethyl)benzamide
CID 90261013
4-N-[1-(3-chlorophenyl)ethyl]cyclohexane-1,4-diamine
CID 62313851
4-tert-butyl-N-[(1R)-1-(3-chlorophenyl)ethyl]cyclohexan-1-amine
CID 29045070
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-ethylcycloheptan-1-amine
CID 81365963
4-tert-butyl-N-[1-(3-chlorophenyl)ethyl]cycloheptan-1-amine
CID 65089853
N-[(1S)-1-(3-chlorophenyl)ethyl]-4-methoxycyclohexan-1-amine
CID 113414414
4-[3-[1-(3-chlorophenyl)ethylamino]cyclopentyl]-N-[(E)-2-(hydrazinesulfonyl)ethenyl]benzamide
CID 90750407

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine (CID 86698384) is cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine is C[C@@H](N[C@H]1CC[C@@H](c2ccc(F)nc2)C1)c1cccc(Cl)c1.
What is the InChIKey of cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
The InChIKey is DRSLHQNNHKEVFA-MRRJBJDNSA-N. The full InChI is InChI=1S/C18H20ClFN2/c1-12(13-3-2-4-16(19)9-13)22-17-7-5-14(10-17)15-6-8-18(20)21-11-15/h2-4,6,8-9,11-12,14,17,22H,5,7,10H2,1H3/t12-,14-,17+/m1/s1.
What are the key properties of cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine?
cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine has a molecular weight of 318.82 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine is sourced from PubChem (CID 86698384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).