trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid

C29H38F2N2O3S — CID 178134101

IUPACtrans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CC(CCc2ccc(-c3nc(C#N)ccc3OC(F)F)s2)C(C)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C29H38F2N2O3S/c1-6-13-29(26(34)35)15-19(18(2)14-20(16-29)28(3,4)5)7-9-22-10-12-24(37-22)25-23(36-27(30)31)11-8-21(17-32)33-25/h8,10-12,18-20,27H,6-7,9,13-16H2,1-5H3,(H,34,35)/t18?,19?,20-,29-/m0/s1
InChIKeyHOFWNHMFUKOKNQ-NEEBWJFVSA-N
MW532.70 g/mol
LogP8.19
Rot. Bonds9

About trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid

trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid (PubChem CID 178134101) has the molecular formula C29H38F2N2O3S and a molecular weight of 532.70 g/mol. Its IUPAC name is trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid
PubChem CID178134101
Molecular FormulaC29H38F2N2O3S
Molecular Weight532.70 g/mol
Exact Mass532.26
IUPAC Nametrans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid
SMILESCCC[C@]1(C(=O)O)CC(CCc2ccc(-c3nc(C#N)ccc3OC(F)F)s2)C(C)C[C@H](C(C)(C)C)C1
InChIInChI=1S/C29H38F2N2O3S/c1-6-13-29(26(34)35)15-19(18(2)14-20(16-29)28(3,4)5)7-9-22-10-12-24(37-22)25-23(36-27(30)31)11-8-21(17-32)33-25/h8,10-12,18-20,27H,6-7,9,13-16H2,1-5H3,(H,34,35)/t18?,19?,20-,29-/m0/s1
InChIKeyHOFWNHMFUKOKNQ-NEEBWJFVSA-N
XLogP8.19
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.70
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid (CID 178134101) is trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid is CCC[C@]1(C(=O)O)CC(CCc2ccc(-c3nc(C#N)ccc3OC(F)F)s2)C(C)C[C@H](C(C)(C)C)C1.
What is the InChIKey of trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid?
The InChIKey is HOFWNHMFUKOKNQ-NEEBWJFVSA-N. The full InChI is InChI=1S/C29H38F2N2O3S/c1-6-13-29(26(34)35)15-19(18(2)14-20(16-29)28(3,4)5)7-9-22-10-12-24(37-22)25-23(36-27(30)31)11-8-21(17-32)33-25/h8,10-12,18-20,27H,6-7,9,13-16H2,1-5H3,(H,34,35)/t18?,19?,20-,29-/m0/s1.
What are the key properties of trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid?
trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid has a molecular weight of 532.70 g/mol, XLogP of 8.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,6S)-6-tert-butyl-3-[2-[5-[6-cyano-3-(difluoromethoxy)-2-pyridinyl]thiophen-2-yl]ethyl]-4-methyl-1-propylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 178134101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).