trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

C21H19Cl5N4O3 — CID 140860155

About trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 140860155) has the molecular formula C21H19Cl5N4O3 and a molecular weight of 552.67 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 140860155
• Molecular Formula: C21H19Cl5N4O3
• Molecular Weight: 552.67 g/mol
• Exact Mass: 549.99
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: CC(C)NC(=O)NNC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C21H19Cl5N4O3/c1-9(2)27-20(33)30-29-18(31)14-8-13(3-4-15(14)24)28-19(32)17-16(21(17,25)26)10-5-11(22)7-12(23)6-10/h3-9,16-17H,1-2H3,(H,28,32)(H,29,31)(H2,27,30,33)/t16-,17+/m0/s1
• InChIKey: BYLJBUMCUVUBRY-DLBZAZTESA-N
• XLogP: 5.53
• TPSA: 99.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.67
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 140860155) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is CC(C)NC(=O)NNC(=O)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl.

What is the InChIKey of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is BYLJBUMCUVUBRY-DLBZAZTESA-N. The full InChI is InChI=1S/C21H19Cl5N4O3/c1-9(2)27-20(33)30-29-18(31)14-8-13(3-4-15(14)24)28-19(32)17-16(21(17,25)26)10-5-11(22)7-12(23)6-10/h3-9,16-17H,1-2H3,(H,28,32)(H,29,31)(H2,27,30,33)/t16-,17+/m0/s1.

What are the key properties of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 552.67 g/mol, XLogP of 5.53, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[(propan-2-ylcarbamoylamino)carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).