[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate

C27H31F2N5O5 — CID 90729718

IUPAC[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate
SMILESCCn1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@@H](OC(C)=O)C[C@@H]3c3ccc(OC)c(OCC(F)F)c3)cc2)n1
InChIInChI=1S/C27H31F2N5O5/c1-4-34-32-26(31-33-34)17-5-7-18(8-6-17)27(36)30-22-11-10-20(39-16(2)35)14-21(22)19-9-12-23(37-3)24(13-19)38-15-25(28)29/h5-9,12-13,20-22,25H,4,10-11,14-15H2,1-3H3,(H,30,36)/t20-,21-,22-/m1/s1
InChIKeyOLSGNBYNEZXNGZ-YPAWHYETSA-N
MW543.57 g/mol
LogP4.01
Rot. Bonds10

About [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate

[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate (PubChem CID 90729718) has the molecular formula C27H31F2N5O5 and a molecular weight of 543.57 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate
PubChem CID90729718
Molecular FormulaC27H31F2N5O5
Molecular Weight543.57 g/mol
Exact Mass543.23
IUPAC Name[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate
SMILESCCn1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@@H](OC(C)=O)C[C@@H]3c3ccc(OC)c(OCC(F)F)c3)cc2)n1
InChIInChI=1S/C27H31F2N5O5/c1-4-34-32-26(31-33-34)17-5-7-18(8-6-17)27(36)30-22-11-10-20(39-16(2)35)14-21(22)19-9-12-23(37-3)24(13-19)38-15-25(28)29/h5-9,12-13,20-22,25H,4,10-11,14-15H2,1-3H3,(H,30,36)/t20-,21-,22-/m1/s1
InChIKeyOLSGNBYNEZXNGZ-YPAWHYETSA-N
XLogP4.01
TPSA117.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.57
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 18621298
[3-(3-ethoxy-4-methoxyphenyl)-4-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]cyclohexyl] acetate
CID 86614325
N-[(3S,4R)-3-(3,4-dimethoxyphenyl)-1-methylpiperidin-4-yl]-4-(2-ethyltetrazol-5-yl)benzamide
CID 20637950
[8-(difluoromethoxy)-6-[4-(2-ethyltetrazol-5-yl)phenyl]-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 140518314
N-[(2S,3S)-3-(3,4-diethoxyphenyl)-1-methylpiperidin-2-yl]-4-[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]benzamide
CID 20637944
[3-(3-ethoxy-4-methoxyphenyl)-4-nitrocyclohexyl] acetate
CID 67022727
N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxy-3-(2-methoxyethoxy)benzamide
CID 18406774
3-cyclobutyloxy-N-[2-(3,4-dimethoxyphenyl)cyclohexyl]-4-methoxybenzamide
CID 23117228
[2-(5-acetyloxy-2-aminocyclohexyl)-4-(2,2-difluoroethoxy)-5-methoxyphenyl] 2,6-dimethoxypyridine-4-carboxylate
CID 141270948
methyl 2-[4-[[(1R,2R)-2-(3,4-dimethoxyphenyl)cyclohexyl]carbamoyl]phenyl]acetate
CID 54210068
3-(difluoromethoxy)-4-methoxy-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46491518
[(2R,4aR,10bR)-9-ethoxy-8-methoxy-6-(1-methylbenzotriazol-5-yl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-yl] acetate
CID 67341296

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate?
The IUPAC name of [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate (CID 90729718) is [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate.
What is the SMILES notation for [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate?
The canonical SMILES for [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate is CCn1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@@H](OC(C)=O)C[C@@H]3c3ccc(OC)c(OCC(F)F)c3)cc2)n1.
What is the InChIKey of [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate?
The InChIKey is OLSGNBYNEZXNGZ-YPAWHYETSA-N. The full InChI is InChI=1S/C27H31F2N5O5/c1-4-34-32-26(31-33-34)17-5-7-18(8-6-17)27(36)30-22-11-10-20(39-16(2)35)14-21(22)19-9-12-23(37-3)24(13-19)38-15-25(28)29/h5-9,12-13,20-22,25H,4,10-11,14-15H2,1-3H3,(H,30,36)/t20-,21-,22-/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate?
[(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate has a molecular weight of 543.57 g/mol, XLogP of 4.01, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[3-(2,2-difluoroethoxy)-4-methoxyphenyl]-4-[[4-(2-ethyltetrazol-5-yl)benzoyl]amino]cyclohexyl] acetate is sourced from PubChem (CID 90729718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).