cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide

C22H25Cl2FN2O — CID 53326280

IUPACcis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide
SMILESCC(C)NC[C@@H]1C[C@@]1(C(=O)N(C)Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2FN2O/c1-14(2)26-12-17-11-22(17,16-6-9-19(23)20(24)10-16)21(28)27(3)13-15-4-7-18(25)8-5-15/h4-10,14,17,26H,11-13H2,1-3H3/t17-,22+/m0/s1
InChIKeyMYIVAEGUZOXGEH-HTAPYJJXSA-N
MW423.36 g/mol
LogP5.05
Rot. Bonds7

About cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide (PubChem CID 53326280) has the molecular formula C22H25Cl2FN2O and a molecular weight of 423.36 g/mol. Its IUPAC name is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide
PubChem CID53326280
Molecular FormulaC22H25Cl2FN2O
Molecular Weight423.36 g/mol
Exact Mass422.13
IUPAC Namecis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide
SMILESCC(C)NC[C@@H]1C[C@@]1(C(=O)N(C)Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H25Cl2FN2O/c1-14(2)26-12-17-11-22(17,16-6-9-19(23)20(24)10-16)21(28)27(3)13-15-4-7-18(25)8-5-15/h4-10,14,17,26H,11-13H2,1-3H3/t17-,22+/m0/s1
InChIKeyMYIVAEGUZOXGEH-HTAPYJJXSA-N
XLogP5.05
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.36
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide (CID 53326280) is cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide is CC(C)NC[C@@H]1C[C@@]1(C(=O)N(C)Cc1ccc(F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide?
The InChIKey is MYIVAEGUZOXGEH-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H25Cl2FN2O/c1-14(2)26-12-17-11-22(17,16-6-9-19(23)20(24)10-16)21(28)27(3)13-15-4-7-18(25)8-5-15/h4-10,14,17,26H,11-13H2,1-3H3/t17-,22+/m0/s1.
What are the key properties of cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide has a molecular weight of 423.36 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-(3,4-dichlorophenyl)-N-[(4-fluorophenyl)methyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 53326280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).