3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline

C28H29ClF4N2 — CID 134441769

About 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline

3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline (PubChem CID 134441769) has the molecular formula C28H29ClF4N2 and a molecular weight of 505.00 g/mol. Its IUPAC name is 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline.

Molecular Properties

• Compound Name: 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline
• PubChem CID: 134441769
• Molecular Formula: C28H29ClF4N2
• Molecular Weight: 505.00 g/mol
• Exact Mass: 504.20
• IUPAC Name: 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline
• SMILES: C=C(Nc1cc(F)c(F)c(-c2ccc(F)c(NC)c2F)c1)[C@H](c1cc(C)c(C)c(Cl)c1)C(C)(C)C
• InChI: InChI=1S/C28H29ClF4N2/c1-14-10-17(11-21(29)15(14)2)24(28(4,5)6)16(3)35-18-12-20(25(32)23(31)13-18)19-8-9-22(30)27(34-7)26(19)33/h8-13,24,34-35H,3H2,1-2,4-7H3/t24-/m1/s1
• InChIKey: ADGXNRZKHFYRQP-XMMPIXPASA-N
• XLogP: 8.98
• TPSA: 24.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.00
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline?

The IUPAC name of 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline (CID 134441769) is 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline.

What is the SMILES notation for 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline?

The canonical SMILES for 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline is C=C(Nc1cc(F)c(F)c(-c2ccc(F)c(NC)c2F)c1)[C@H](c1cc(C)c(C)c(Cl)c1)C(C)(C)C.

What is the InChIKey of 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline?

The InChIKey is ADGXNRZKHFYRQP-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29ClF4N2/c1-14-10-17(11-21(29)15(14)2)24(28(4,5)6)16(3)35-18-12-20(25(32)23(31)13-18)19-8-9-22(30)27(34-7)26(19)33/h8-13,24,34-35H,3H2,1-2,4-7H3/t24-/m1/s1.

What are the key properties of 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline?

3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline has a molecular weight of 505.00 g/mol, XLogP of 8.98, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[(3S)-3-(3-chloro-4,5-dimethylphenyl)-4,4-dimethylpent-1-en-2-yl]amino]-2,3-difluorophenyl]-2,6-difluoro-N-methylaniline is sourced from PubChem (CID 134441769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).