(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

C30H43FN2O4 — CID 168782671

IUPAC(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCOc1cc(F)c(OC2CCC(C)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H43FN2O4/c1-4-36-24-16-23(31)25(37-21-10-6-18(2)7-11-21)15-22(24)28(34)33-27-20-9-8-19(14-20)26(27)29(35)32-17-30(3)12-5-13-30/h15-16,18-21,26-27H,4-14,17H2,1-3H3,(H,32,35)(H,33,34)/t18?,19-,20+,21?,26+,27-/m1/s1
InChIKeyYVKCARSHLMUIGC-YGHUSSGYSA-N
MW514.68 g/mol
LogP5.63
Rot. Bonds9

About (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 168782671) has the molecular formula C30H43FN2O4 and a molecular weight of 514.68 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID168782671
Molecular FormulaC30H43FN2O4
Molecular Weight514.68 g/mol
Exact Mass514.32
IUPAC Name(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCOc1cc(F)c(OC2CCC(C)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C30H43FN2O4/c1-4-36-24-16-23(31)25(37-21-10-6-18(2)7-11-21)15-22(24)28(34)33-27-20-9-8-19(14-20)26(27)29(35)32-17-30(3)12-5-13-30/h15-16,18-21,26-27H,4-14,17H2,1-3H3,(H,32,35)(H,33,34)/t18?,19-,20+,21?,26+,27-/m1/s1
InChIKeyYVKCARSHLMUIGC-YGHUSSGYSA-N
XLogP5.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 168782671) is (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is CCOc1cc(F)c(OC2CCC(C)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is YVKCARSHLMUIGC-YGHUSSGYSA-N. The full InChI is InChI=1S/C30H43FN2O4/c1-4-36-24-16-23(31)25(37-21-10-6-18(2)7-11-21)15-22(24)28(34)33-27-20-9-8-19(14-20)26(27)29(35)32-17-30(3)12-5-13-30/h15-16,18-21,26-27H,4-14,17H2,1-3H3,(H,32,35)(H,33,34)/t18?,19-,20+,21?,26+,27-/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 514.68 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-[[2-ethoxy-4-fluoro-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 168782671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).