cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide

C16H23Cl5N2O — CID 34315492

IUPACcis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23Cl5N2O/c1-15(2)10(8-11(17)18)12(15)13(24)23-14(16(19,20)21)22-9-6-4-3-5-7-9/h8-10,12,14,22H,3-7H2,1-2H3,(H,23,24)/t10-,12+,14-/m1/s1
InChIKeyKBOJCECEPHHEFJ-SCDSUCTJSA-N
MW436.64 g/mol
LogP5.31
Rot. Bonds5

About cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide

cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide (PubChem CID 34315492) has the molecular formula C16H23Cl5N2O and a molecular weight of 436.64 g/mol. Its IUPAC name is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide
PubChem CID34315492
Molecular FormulaC16H23Cl5N2O
Molecular Weight436.64 g/mol
Exact Mass434.03
IUPAC Namecis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H23Cl5N2O/c1-15(2)10(8-11(17)18)12(15)13(24)23-14(16(19,20)21)22-9-6-4-3-5-7-9/h8-10,12,14,22H,3-7H2,1-2H3,(H,23,24)/t10-,12+,14-/m1/s1
InChIKeyKBOJCECEPHHEFJ-SCDSUCTJSA-N
XLogP5.31
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide (CID 34315492) is cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)N[C@@H](NC1CCCCC1)C(Cl)(Cl)Cl.
What is the InChIKey of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide?
The InChIKey is KBOJCECEPHHEFJ-SCDSUCTJSA-N. The full InChI is InChI=1S/C16H23Cl5N2O/c1-15(2)10(8-11(17)18)12(15)13(24)23-14(16(19,20)21)22-9-6-4-3-5-7-9/h8-10,12,14,22H,3-7H2,1-2H3,(H,23,24)/t10-,12+,14-/m1/s1.
What are the key properties of cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide?
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide has a molecular weight of 436.64 g/mol, XLogP of 5.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(cyclohexylamino)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 34315492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).