N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide

C28H30F4N4O2 — CID 162592362

IUPACN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(c1cccc(F)c1)C(O)CNc1cccnc1F
InChIInChI=1S/C28H30F4N4O2/c1-18-6-2-3-9-22(18)25(27(38)35-20-11-13-28(31,32)14-12-20)36(21-8-4-7-19(29)16-21)24(37)17-34-23-10-5-15-33-26(23)30/h2-10,15-16,20,24-25,34,37H,11-14,17H2,1H3,(H,35,38)
InChIKeyJDLYCGHYUCYEBK-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.34
Rot. Bonds9

About N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide

N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide (PubChem CID 162592362) has the molecular formula C28H30F4N4O2 and a molecular weight of 530.57 g/mol. Its IUPAC name is N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide.

Molecular Properties

Compound NameN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide
PubChem CID162592362
Molecular FormulaC28H30F4N4O2
Molecular Weight530.57 g/mol
Exact Mass530.23
IUPAC NameN-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide
SMILESCc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(c1cccc(F)c1)C(O)CNc1cccnc1F
InChIInChI=1S/C28H30F4N4O2/c1-18-6-2-3-9-22(18)25(27(38)35-20-11-13-28(31,32)14-12-20)36(21-8-4-7-19(29)16-21)24(37)17-34-23-10-5-15-33-26(23)30/h2-10,15-16,20,24-25,34,37H,11-14,17H2,1H3,(H,35,38)
InChIKeyJDLYCGHYUCYEBK-UHFFFAOYSA-N
XLogP5.34
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide?
The IUPAC name of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide (CID 162592362) is N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide.
What is the SMILES notation for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide?
The canonical SMILES for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide is Cc1ccccc1C(C(=O)NC1CCC(F)(F)CC1)N(c1cccc(F)c1)C(O)CNc1cccnc1F.
What is the InChIKey of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide?
The InChIKey is JDLYCGHYUCYEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O2/c1-18-6-2-3-9-22(18)25(27(38)35-20-11-13-28(31,32)14-12-20)36(21-8-4-7-19(29)16-21)24(37)17-34-23-10-5-15-33-26(23)30/h2-10,15-16,20,24-25,34,37H,11-14,17H2,1H3,(H,35,38).
What are the key properties of N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide?
N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide has a molecular weight of 530.57 g/mol, XLogP of 5.34, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-difluorocyclohexyl)-2-(3-fluoro-N-[2-[(2-fluoro-3-pyridinyl)amino]-1-hydroxyethyl]anilino)-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 162592362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).