4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid

C31H43FN2O5 — CID 163395979

IUPAC4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(CC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C31H43FN2O5/c1-30(9-4-10-30)17-33-28(36)25-19-5-6-20(14-19)26(25)34-27(35)22-15-21(23(32)16-24(22)39-3)13-18-7-11-31(2,12-8-18)29(37)38/h15-16,18-20,25-26H,4-14,17H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t18?,19-,20+,25+,26-,31?/m1/s1
InChIKeyAZMQQCIGTTTZFN-NBXGBZPISA-N
MW542.69 g/mol
LogP5.11
Rot. Bonds9

About 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid

4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 163395979) has the molecular formula C31H43FN2O5 and a molecular weight of 542.69 g/mol. Its IUPAC name is 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID163395979
Molecular FormulaC31H43FN2O5
Molecular Weight542.69 g/mol
Exact Mass542.32
IUPAC Name4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCOc1cc(F)c(CC2CCC(C)(C(=O)O)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIInChI=1S/C31H43FN2O5/c1-30(9-4-10-30)17-33-28(36)25-19-5-6-20(14-19)26(25)34-27(35)22-15-21(23(32)16-24(22)39-3)13-18-7-11-31(2,12-8-18)29(37)38/h15-16,18-20,25-26H,4-14,17H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t18?,19-,20+,25+,26-,31?/m1/s1
InChIKeyAZMQQCIGTTTZFN-NBXGBZPISA-N
XLogP5.11
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.69
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid (CID 163395979) is 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid is COc1cc(F)c(CC2CCC(C)(C(=O)O)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 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is AZMQQCIGTTTZFN-NBXGBZPISA-N. The full InChI is InChI=1S/C31H43FN2O5/c1-30(9-4-10-30)17-33-28(36)25-19-5-6-20(14-19)26(25)34-27(35)22-15-21(23(32)16-24(22)39-3)13-18-7-11-31(2,12-8-18)29(37)38/h15-16,18-20,25-26H,4-14,17H2,1-3H3,(H,33,36)(H,34,35)(H,37,38)/t18?,19-,20+,25+,26-,31?/m1/s1.
What are the key properties of 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid?
4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 542.69 g/mol, XLogP of 5.11, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 163395979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).