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

C31H45FN2O4 — CID 170365866

IUPAC(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC1(C)CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NCC3(C)CCC3)c(OC)cc2F)CC1
InChIInChI=1S/C31H45FN2O4/c1-5-30(2)13-9-21(10-14-30)38-25-16-22(24(37-4)17-23(25)32)28(35)34-27-20-8-7-19(15-20)26(27)29(36)33-18-31(3)11-6-12-31/h16-17,19-21,26-27H,5-15,18H2,1-4H3,(H,33,36)(H,34,35)/t19-,20+,21?,26+,27-,30?/m1/s1
InChIKeyRWXVOHJBRAWCTO-OZIGKWBSSA-N
MW528.71 g/mol
LogP6.02
Rot. Bonds9

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

(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 170365866) has the molecular formula C31H45FN2O4 and a molecular weight of 528.71 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID170365866
Molecular FormulaC31H45FN2O4
Molecular Weight528.71 g/mol
Exact Mass528.34
IUPAC Name(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCC1(C)CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NCC3(C)CCC3)c(OC)cc2F)CC1
InChIInChI=1S/C31H45FN2O4/c1-5-30(2)13-9-21(10-14-30)38-25-16-22(24(37-4)17-23(25)32)28(35)34-27-20-8-7-19(15-20)26(27)29(36)33-18-31(3)11-6-12-31/h16-17,19-21,26-27H,5-15,18H2,1-4H3,(H,33,36)(H,34,35)/t19-,20+,21?,26+,27-,30?/m1/s1
InChIKeyRWXVOHJBRAWCTO-OZIGKWBSSA-N
XLogP6.02
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395232
4-[2-fluoro-4-methoxy-5-[[(1S,2R,3S,4R)-3-[(1-methylcyclohexyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395266
1-cyano-4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]cyclohexane-1-carboxylic acid
CID 167110708
(1R,2S,3R,4S)-3-[[5-[4-[amino-(hydroxyamino)methyl]-4-methylcyclohexyl]oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 169321776
(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
(1R,2S,3R,4S)-3-[[4-ethyl-2-methoxy-5-(4-methylcyclohexyl)oxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 168782732
4-[2-fluoro-4-methoxy-5-[[(1R,2S,3R,4S)-3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167111203
4-[2-fluoro-4-methoxy-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.2]oct-5-enyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395407
4-[4-cyano-2-fluoro-5-[[3-[(1-methylcyclobutyl)methylcarbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]phenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398509
3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(4-fluorooxan-4-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 163395235
4-[5-[[(1S,2R,3S,4R)-3-(cyclobutylcarbamoyl)-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 163395400
(1R,2S,3R,4S)-3-[[5-(4-carbamoyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-(2,2-dimethylpropyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 163395875

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 170365866) is (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is CCC1(C)CCC(Oc2cc(C(=O)N[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C(=O)NCC3(C)CCC3)c(OC)cc2F)CC1.
What is the InChIKey of (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is RWXVOHJBRAWCTO-OZIGKWBSSA-N. The full InChI is InChI=1S/C31H45FN2O4/c1-5-30(2)13-9-21(10-14-30)38-25-16-22(24(37-4)17-23(25)32)28(35)34-27-20-8-7-19(15-20)26(27)29(36)33-18-31(3)11-6-12-31/h16-17,19-21,26-27H,5-15,18H2,1-4H3,(H,33,36)(H,34,35)/t19-,20+,21?,26+,27-,30?/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1R,2S,3R,4S)-3-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 528.71 g/mol, XLogP of 6.02, 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-[[5-(4-ethyl-4-methylcyclohexyl)oxy-4-fluoro-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 170365866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).