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

C22H14Cl6N4O2 — CID 140860174

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (PubChem CID 140860174) has the molecular formula C22H14Cl6N4O2 and a molecular weight of 579.10 g/mol. Its IUPAC name is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• PubChem CID: 140860174
• Molecular Formula: C22H14Cl6N4O2
• Molecular Weight: 579.10 g/mol
• Exact Mass: 575.92
• IUPAC Name: trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide
• SMILES: O=C(NNc1ncccc1Cl)c1cc(NC(=O)[C@H]2[C@H](c3cc(Cl)cc(Cl)c3)C2(Cl)Cl)ccc1Cl
• InChI: InChI=1S/C22H14Cl6N4O2/c23-11-6-10(7-12(24)8-11)17-18(22(17,27)28)21(34)30-13-3-4-15(25)14(9-13)20(33)32-31-19-16(26)2-1-5-29-19/h1-9,17-18H,(H,29,31)(H,30,34)(H,32,33)/t17-,18+/m0/s1
• InChIKey: MSGBHSUHXOLVHB-ZWKOTPCHSA-N
• XLogP: 6.98
• TPSA: 83.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.10
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide (CID 140860174) is trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]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-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is O=C(NNc1ncccc1Cl)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-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide?

The InChIKey is MSGBHSUHXOLVHB-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H14Cl6N4O2/c23-11-6-10(7-12(24)8-11)17-18(22(17,27)28)21(34)30-13-3-4-15(25)14(9-13)20(33)32-31-19-16(26)2-1-5-29-19/h1-9,17-18H,(H,29,31)(H,30,34)(H,32,33)/t17-,18+/m0/s1.

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

trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3R)-2,2-dichloro-N-[4-chloro-3-[[(3-chloro-2-pyridinyl)amino]carbamoyl]phenyl]-3-(3,5-dichlorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 140860174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).