[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate

C27H27Cl2F2N3O7 — CID 162591791

IUPAC[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate
SMILESCCOc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)CNC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(F)F
InChIInChI=1S/C27H27Cl2F2N3O7/c1-4-39-24-9-15(5-7-21(24)41-26(30)31)22(11-17-18(28)12-32-13-19(17)29)40-25(35)14-33-27(36)34-16-6-8-20(37-2)23(10-16)38-3/h5-10,12-13,22,26H,4,11,14H2,1-3H3,(H2,33,34,36)/t22-/m0/s1
InChIKeyHLRVJIKUQHHQCM-QFIPXVFZSA-N
MW614.43 g/mol
LogP6.05
Rot. Bonds13

About [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate

[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate (PubChem CID 162591791) has the molecular formula C27H27Cl2F2N3O7 and a molecular weight of 614.43 g/mol. Its IUPAC name is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate.

Molecular Properties

Compound Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate
PubChem CID162591791
Molecular FormulaC27H27Cl2F2N3O7
Molecular Weight614.43 g/mol
Exact Mass613.12
IUPAC Name[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate
SMILESCCOc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)CNC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(F)F
InChIInChI=1S/C27H27Cl2F2N3O7/c1-4-39-24-9-15(5-7-21(24)41-26(30)31)22(11-17-18(28)12-32-13-19(17)29)40-25(35)14-33-27(36)34-16-6-8-20(37-2)23(10-16)38-3/h5-10,12-13,22,26H,4,11,14H2,1-3H3,(H2,33,34,36)/t22-/m0/s1
InChIKeyHLRVJIKUQHHQCM-QFIPXVFZSA-N
XLogP6.05
TPSA117.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.43
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 3-(3,4-dimethoxyanilino)-3-oxopropanoate
CID 123930374
[2-(3,5-dichloro-4-pyridinyl)-1-(3,4-dimethoxyphenyl)ethyl] propanoate
CID 118135472
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] propanoate
CID 71174216
[2-[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethoxy]-2-oxoethyl] 3,4-dimethoxybenzoate
CID 89460047
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methanesulfonamido)phenyl]sulfonylamino]acetate
CID 89460005
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] 2-[[4-(methylsulfamoyl)phenyl]sulfonylamino]acetate
CID 129094621
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 2-[(3,4-dimethoxyphenyl)sulfamoyl]acetate
CID 78104773
[2-(3,5-dichloro-4-pyridinyl)-1-(3-ethoxy-4-methoxyphenyl)ethyl] 5-formylthiophene-2-carboxylate
CID 118135482
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] pyrrolidine-2-carboxylate
CID 78006618
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-hydroxypyridin-1-ium-4-yl)ethyl] 2-[(4-methoxy-3-methylsulfonyloxybenzoyl)amino]acetate
CID 90160974
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 59443762
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-(3,4-dimethoxyphenyl)urea
CID 1297847

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate?
The IUPAC name of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate (CID 162591791) is [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate.
What is the SMILES notation for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate?
The canonical SMILES for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate is CCOc1cc([C@H](Cc2c(Cl)cncc2Cl)OC(=O)CNC(=O)Nc2ccc(OC)c(OC)c2)ccc1OC(F)F.
What is the InChIKey of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate?
The InChIKey is HLRVJIKUQHHQCM-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27Cl2F2N3O7/c1-4-39-24-9-15(5-7-21(24)41-26(30)31)22(11-17-18(28)12-32-13-19(17)29)40-25(35)14-33-27(36)34-16-6-8-20(37-2)23(10-16)38-3/h5-10,12-13,22,26H,4,11,14H2,1-3H3,(H2,33,34,36)/t22-/m0/s1.
What are the key properties of [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate?
[(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate has a molecular weight of 614.43 g/mol, XLogP of 6.05, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3,5-dichloro-4-pyridinyl)-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethyl] 2-[(3,4-dimethoxyphenyl)carbamoylamino]acetate is sourced from PubChem (CID 162591791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).