trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide

C24H29ClFN3O — CID 11597917

IUPACtrans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H29ClFN3O/c25-22-8-4-9-23(26)21(22)17-29-14-12-28(13-15-29)11-5-10-27-24(30)20-16-19(20)18-6-2-1-3-7-18/h1-4,6-9,19-20H,5,10-17H2,(H,27,30)/t19-,20+/m0/s1
InChIKeyGAHQIUCRVXIXRV-VQTJNVASSA-N
MW429.97 g/mol
LogP3.91
Rot. Bonds8

About trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 11597917) has the molecular formula C24H29ClFN3O and a molecular weight of 429.97 g/mol. Its IUPAC name is trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID11597917
Molecular FormulaC24H29ClFN3O
Molecular Weight429.97 g/mol
Exact Mass429.20
IUPAC Nametrans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C24H29ClFN3O/c25-22-8-4-9-23(26)21(22)17-29-14-12-28(13-15-29)11-5-10-27-24(30)20-16-19(20)18-6-2-1-3-7-18/h1-4,6-9,19-20H,5,10-17H2,(H,27,30)/t19-,20+/m0/s1
InChIKeyGAHQIUCRVXIXRV-VQTJNVASSA-N
XLogP3.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.97
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-cyclopentyl-2-phenylacetamide;hydrochloride
CID 11577062
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(4-chlorophenyl)cyclopropyl]methanone
CID 19329378
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-2-phenylcyclopropane-1-carboxamide
CID 19410558
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-phenylethyl)piperidine-4-carboxamide
CID 2903396
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 55522273
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 78788936
1-butyl-4-[(2-chloro-6-fluorophenyl)methyl]piperazine
CID 71174684
1-[(2-chloro-6-fluorophenyl)methyl]-N-(2-chlorophenyl)piperidine-4-carboxamide
CID 45018841
N-(2-tert-butylsulfanylethyl)-1-[(2-chloro-6-fluorophenyl)methyl]piperidine-4-carboxamide
CID 53284596
4-benzyl-1-[(2-chloro-6-fluorophenyl)methyl]piperidine;oxalic acid
CID 163326693
1-[(2-chloro-6-fluorophenyl)methyl]-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 45020578
2-(2-chlorophenyl)-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]cyclopropane-1-carboxamide
CID 55662076

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide (CID 11597917) is trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide is O=C(NCCCN1CCN(Cc2c(F)cccc2Cl)CC1)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is GAHQIUCRVXIXRV-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29ClFN3O/c25-22-8-4-9-23(26)21(22)17-29-14-12-28(13-15-29)11-5-10-27-24(30)20-16-19(20)18-6-2-1-3-7-18/h1-4,6-9,19-20H,5,10-17H2,(H,27,30)/t19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 429.97 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[3-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]propyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 11597917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).