(1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

C20H21Cl2F4NO2 — CID 170579107

About (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide

(1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (PubChem CID 170579107) has the molecular formula C20H21Cl2F4NO2 and a molecular weight of 454.29 g/mol. Its IUPAC name is (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
• PubChem CID: 170579107
• Molecular Formula: C20H21Cl2F4NO2
• Molecular Weight: 454.29 g/mol
• Exact Mass: 453.09
• IUPAC Name: (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide
• SMILES: O=C(NC(c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@H]1CCC(F)(F)C1
• InChI: InChI=1S/C20H21Cl2F4NO2/c21-11-7-12(28)15(23)13(14(11)22)16(18-3-5-19(24,9-18)6-4-18)27-17(29)10-1-2-20(25,26)8-10/h7,10,16,28H,1-6,8-9H2,(H,27,29)/t10-,16?,18?,19?/m0/s1
• InChIKey: UJIJIBKYCGPBSO-BYJDSJEYSA-N
• XLogP: 6.10
• TPSA: 49.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.29
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?

The IUPAC name of (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide (CID 170579107) is (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide.

What is the SMILES notation for (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?

The canonical SMILES for (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is O=C(NC(c1c(F)c(O)cc(Cl)c1Cl)C12CCC(F)(CC1)C2)[C@H]1CCC(F)(F)C1.

What is the InChIKey of (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?

The InChIKey is UJIJIBKYCGPBSO-BYJDSJEYSA-N. The full InChI is InChI=1S/C20H21Cl2F4NO2/c21-11-7-12(28)15(23)13(14(11)22)16(18-3-5-19(24,9-18)6-4-18)27-17(29)10-1-2-20(25,26)8-10/h7,10,16,28H,1-6,8-9H2,(H,27,29)/t10-,16?,18?,19?/m0/s1.

What are the key properties of (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide?

(1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide has a molecular weight of 454.29 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N-[(2,3-dichloro-6-fluoro-5-hydroxyphenyl)-(4-fluoro-1-bicyclo[2.2.1]heptanyl)methyl]-3,3-difluorocyclopentane-1-carboxamide is sourced from PubChem (CID 170579107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).