trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

C23H27Cl2N3O — CID 90666087

IUPACtrans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C23H27Cl2N3O/c24-21-7-6-17(14-22(21)25)16-28-12-10-27(11-13-28)9-8-26-23(29)20-15-19(20)18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-16H2,(H,26,29)/t19-,20+/m1/s1
InChIKeyBRAGRHFEIYNRST-UXHICEINSA-N
MW432.40 g/mol
LogP4.03
Rot. Bonds7

About trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 90666087) has the molecular formula C23H27Cl2N3O and a molecular weight of 432.40 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID90666087
Molecular FormulaC23H27Cl2N3O
Molecular Weight432.40 g/mol
Exact Mass431.15
IUPAC Nametrans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)[C@H]1C[C@@H]1c1ccccc1
InChIInChI=1S/C23H27Cl2N3O/c24-21-7-6-17(14-22(21)25)16-28-12-10-27(11-13-28)9-8-26-23(29)20-15-19(20)18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-16H2,(H,26,29)/t19-,20+/m1/s1
InChIKeyBRAGRHFEIYNRST-UXHICEINSA-N
XLogP4.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide (CID 90666087) is trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is O=C(NCCN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)[C@H]1C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is BRAGRHFEIYNRST-UXHICEINSA-N. The full InChI is InChI=1S/C23H27Cl2N3O/c24-21-7-6-17(14-22(21)25)16-28-12-10-27(11-13-28)9-8-26-23(29)20-15-19(20)18-4-2-1-3-5-18/h1-7,14,19-20H,8-13,15-16H2,(H,26,29)/t19-,20+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 432.40 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]ethyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 90666087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).